NPASS Natural Product

Natural Product: NPC476324

Natural Product ID:	NPC476324
Common Name:	(S)-((R)-1-((R)-1-Tert-Butoxy-3-Methyl-1-Oxobutan-2-Ylamino)-4-Methyl-1-Oxopentan-2-Yl) 2-((2S,5R,8R,11S,14S,17R,20R,23S,26R)-8,20-Di-Sec-Butyl-26-Hydroxy-5,11,17,23-Tetraisopropyl-2,14-Dimethyl-4,7,10,13,16,19,22,25-Octaoxo-3,9,15,21-Tetraoxa-6,12,18,24-Tetraazaheptacosanamido)-3-Methylbutanoate
IUPAC Name:	[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2S)-1-[[(2S)-3-methyl-1-[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2S)-1-[[(2S)-3-methyl-1-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2R)-2-hydroxypropanoyl]amino]-3-methylbutanoate
Synonyms:
Molecular Formula:	C61H106N6O19
Standard InCHIKey:	SPCNPTRDKPQXMI-LNTGYJGHSA-N
Standard InCHI:	InChI=1S/C61H106N6O19/c1-25-35(17)47(84-58(78)44(32(11)12)62-49(69)37(19)68)53(73)66-42(30(7)8)56(76)82-39(21)51(71)64-45(33(13)14)59(79)85-48(36(18)26-2)54(74)67-41(29(5)6)55(75)81-38(20)50(70)63-43(31(9)10)57(77)83-40(27-28(3)4)52(72)65-46(34(15)16)60(80)86-61(22,23)24/h28-48,68H,25-27H2,1-24H3,(H,62,69)(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,67,74)/t35-,36-,37+,38-,39-,40+,41+,42+,43-,44-,45-,46+,47+,48+/m0/s1
Canonical SMILES:	CC[C@@H]([C@H](C(=N[C@@H](C(=O)O[C@H](C(=N[C@H](C(=O)O[C@@H](C(=N[C@@H](C(=O)OC(C)(C)C)C(C)C)O)CC(C)C)C(C)C)O)C)C(C)C)O)OC(=O)[C@H](C(C)C)N=C([C@@H](OC(=O)[C@@H](C(C)C)N=C([C@@H]([C@H](CC)C)OC(=O)[C@H](C(C)C)N=C([C@H](O)C)O)O)C)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33228	bacillus silvestris	Species	NA	NA				PMID[19216517]

Biological Activity

Activity Type	# Activity
ED50	6
GI50	1

Activity Type	# Activity
Cell Line	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	ED50	=	2	ug/ml	22642560
NPT1081	Cell Line	BXPC-3	Homo sapiens	ED50	=	1.9	ug/ml	22642560
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	2.2	ug/ml	22642560
NPT395	Cell Line	SF-268	Homo sapiens	ED50	=	1.5	ug/ml	22642560
NPT90	Cell Line	DU-145	Homo sapiens	ED50	=	3.1	ug/ml	22642560
NPT575	Cell Line	KM-20L2	Homo sapiens	ED50	=	1.3	ug/ml	22642560
NPT168	Cell Line	P388	Mus musculus	ED50	=	1.1	ug/ml	19928832

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC476324 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	58
0.1-0.2	3034
0.2-0.3	14632
0.3-0.4	10295
0.4-0.5	2478
0.5-0.6	298
0.6-0.7	65
0.7-0.8	18
0.8-0.85	3
0.85-0.9	1
0.9-0.95	4
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC476130
0.971	High Similarity	NPC138435
0.9565	High Similarity	NPC141325
0.9275	High Similarity	NPC476291
0.9275	High Similarity	NPC476285
0.913	High Similarity	NPC193280
0.913	High Similarity	NPC314273
0.863	High Similarity	NPC476248
0.8219	Intermediate Similarity	NPC478256
0.8171	Intermediate Similarity	NPC477728
0.8026	Intermediate Similarity	NPC472595
0.7821	Intermediate Similarity	NPC472594
0.7792	Intermediate Similarity	NPC86064
0.7683	Intermediate Similarity	NPC477730
0.7662	Intermediate Similarity	NPC43219
0.7439	Intermediate Similarity	NPC314466
0.7368	Intermediate Similarity	NPC472579
0.7349	Intermediate Similarity	NPC246005
0.7308	Intermediate Similarity	NPC474403
0.7273	Intermediate Similarity	NPC477729
0.7176	Intermediate Similarity	NPC145748
0.7176	Intermediate Similarity	NPC95478
0.7176	Intermediate Similarity	NPC155670
0.7143	Intermediate Similarity	NPC474298
0.7143	Intermediate Similarity	NPC28348
0.7143	Intermediate Similarity	NPC474299
0.7143	Intermediate Similarity	NPC475808
0.7143	Intermediate Similarity	NPC473985
0.7093	Intermediate Similarity	NPC227051
0.6988	Remote Similarity	NPC478017
0.6988	Remote Similarity	NPC315131
0.6988	Remote Similarity	NPC315535
0.6944	Remote Similarity	NPC472578
0.6867	Remote Similarity	NPC316242
0.6786	Remote Similarity	NPC473984
0.6739	Remote Similarity	NPC270005
0.6739	Remote Similarity	NPC208537
0.6622	Remote Similarity	NPC473599
0.6538	Remote Similarity	NPC474402
0.6533	Remote Similarity	NPC327170
0.6533	Remote Similarity	NPC329564
0.6533	Remote Similarity	NPC471129
0.6421	Remote Similarity	NPC470283
0.64	Remote Similarity	NPC317143
0.64	Remote Similarity	NPC316826
0.64	Remote Similarity	NPC321468
0.64	Remote Similarity	NPC327748
0.6383	Remote Similarity	NPC62263
0.6383	Remote Similarity	NPC173763
0.6383	Remote Similarity	NPC471098
0.6375	Remote Similarity	NPC470110
0.6375	Remote Similarity	NPC195165
0.6351	Remote Similarity	NPC318260
0.6351	Remote Similarity	NPC317147
0.6344	Remote Similarity	NPC474593
0.6344	Remote Similarity	NPC475801
0.6341	Remote Similarity	NPC477200
0.6338	Remote Similarity	NPC322946
0.6333	Remote Similarity	NPC476523
0.6327	Remote Similarity	NPC220234
0.6321	Remote Similarity	NPC63191
0.6321	Remote Similarity	NPC471202
0.6286	Remote Similarity	NPC80350
0.6282	Remote Similarity	NPC145658
0.6277	Remote Similarity	NPC474576
0.6267	Remote Similarity	NPC328447
0.6262	Remote Similarity	NPC103391
0.6262	Remote Similarity	NPC472536
0.625	Remote Similarity	NPC470109
0.6234	Remote Similarity	NPC477644
0.6203	Remote Similarity	NPC41429
0.619	Remote Similarity	NPC178919
0.619	Remote Similarity	NPC263281
0.6182	Remote Similarity	NPC477237
0.618	Remote Similarity	NPC84128
0.618	Remote Similarity	NPC53858
0.6164	Remote Similarity	NPC321118
0.6164	Remote Similarity	NPC316889
0.6139	Remote Similarity	NPC124554
0.6139	Remote Similarity	NPC5864
0.6139	Remote Similarity	NPC301148
0.6125	Remote Similarity	NPC470108
0.6111	Remote Similarity	NPC474312
0.6111	Remote Similarity	NPC47135
0.6105	Remote Similarity	NPC477538
0.6092	Remote Similarity	NPC37681
0.6071	Remote Similarity	NPC477643
0.6071	Remote Similarity	NPC477641
0.6071	Remote Similarity	NPC320865
0.6071	Remote Similarity	NPC477238
0.6044	Remote Similarity	NPC320936
0.6024	Remote Similarity	NPC477642
0.6019	Remote Similarity	NPC124549
0.6	Remote Similarity	NPC67009
0.5962	Remote Similarity	NPC475918
0.5955	Remote Similarity	NPC476117
0.5955	Remote Similarity	NPC476243
0.5955	Remote Similarity	NPC476156
0.5955	Remote Similarity	NPC476137
0.5949	Remote Similarity	NPC145627
0.5922	Remote Similarity	NPC198344
0.5909	Remote Similarity	NPC473741
0.5909	Remote Similarity	NPC477145
0.5904	Remote Similarity	NPC29598
0.5904	Remote Similarity	NPC212866
0.5895	Remote Similarity	NPC470284
0.5889	Remote Similarity	NPC476302
0.5876	Remote Similarity	NPC315237
0.5865	Remote Similarity	NPC323720
0.5865	Remote Similarity	NPC74035
0.5849	Remote Similarity	NPC171734
0.5843	Remote Similarity	NPC31756
0.5842	Remote Similarity	NPC475440
0.5833	Remote Similarity	NPC39290
0.5833	Remote Similarity	NPC159369
0.5833	Remote Similarity	NPC328378
0.5811	Remote Similarity	NPC137327
0.581	Remote Similarity	NPC475637
0.58	Remote Similarity	NPC473597
0.5783	Remote Similarity	NPC10716
0.5778	Remote Similarity	NPC474702
0.5773	Remote Similarity	NPC476019
0.5769	Remote Similarity	NPC321536
0.5763	Remote Similarity	NPC476125
0.5763	Remote Similarity	NPC476179
0.575	Remote Similarity	NPC327252
0.573	Remote Similarity	NPC191774
0.573	Remote Similarity	NPC233108
0.5729	Remote Similarity	NPC193386
0.5714	Remote Similarity	NPC126779
0.5702	Remote Similarity	NPC237420
0.5696	Remote Similarity	NPC470363
0.5686	Remote Similarity	NPC475758
0.5678	Remote Similarity	NPC476260
0.5678	Remote Similarity	NPC476241
0.5673	Remote Similarity	NPC475149
0.5673	Remote Similarity	NPC471097
0.5658	Remote Similarity	NPC322573
0.5641	Remote Similarity	NPC190385
0.5631	Remote Similarity	NPC475791
0.5631	Remote Similarity	NPC13175
0.5625	Remote Similarity	NPC52533
0.5618	Remote Similarity	NPC330017

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC476324 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	59
0.1-0.2	1988
0.2-0.3	4911
0.3-0.4	1560
0.4-0.5	482
0.5-0.6	139
0.6-0.7	17
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7375	Intermediate Similarity	NPD2689	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD3724	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD1453	Phase 1
0.7105	Intermediate Similarity	NPD2263	Discontinued
0.7073	Intermediate Similarity	NPD3160	Suspended
0.6988	Remote Similarity	NPD7918	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD7917	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD8394	Approved
0.6522	Remote Similarity	NPD3716	Discontinued
0.641	Remote Similarity	NPD1831	Phase 3
0.6338	Remote Similarity	NPD9441	Phase 2
0.6289	Remote Similarity	NPD6428	Approved
0.6267	Remote Similarity	NPD9661	Approved
0.6265	Remote Similarity	NPD3187	Discontinued
0.618	Remote Similarity	NPD1448	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD9419	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD7345	Approved
0.6078	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD2256	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD3733	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD6421	Discontinued
0.602	Remote Similarity	NPD7844	Discontinued
0.5943	Remote Similarity	NPD8306	Approved
0.5943	Remote Similarity	NPD8305	Approved
0.5904	Remote Similarity	NPD7840	Approved
0.5823	Remote Similarity	NPD574	Approved
0.5789	Remote Similarity	NPD4759	Clinical (unspecified phase)
0.5773	Remote Similarity	NPD6094	Approved
0.5773	Remote Similarity	NPD6095	Approved
0.5761	Remote Similarity	NPD7643	Phase 1
0.575	Remote Similarity	NPD575	Clinical (unspecified phase)
0.575	Remote Similarity	NPD5375	Phase 3
0.5745	Remote Similarity	NPD7759	Phase 2
0.5745	Remote Similarity	NPD7760	Phase 2
0.573	Remote Similarity	NPD4278	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD1815	Discontinued
0.5714	Remote Similarity	NPD4242	Approved
0.5698	Remote Similarity	NPD6944	Clinical (unspecified phase)
0.5679	Remote Similarity	NPD364	Discontinued
0.5676	Remote Similarity	NPD7915	Approved
0.5676	Remote Similarity	NPD7916	Approved
0.5663	Remote Similarity	NPD1429	Clinical (unspecified phase)
0.566	Remote Similarity	NPD8393	Approved
0.5658	Remote Similarity	NPD4277	Approved
0.5658	Remote Similarity	NPD4276	Approved
0.5641	Remote Similarity	NPD9433	Approved
0.5641	Remote Similarity	NPD9023	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD3192	Approved
0.5625	Remote Similarity	NPD3193	Approved
0.5619	Remote Similarity	NPD8276	Approved
0.5619	Remote Similarity	NPD8275	Approved
0.561	Remote Similarity	NPD7909	Approved

Structure

NPC476324 OpenBabel07101718232D 86 85 0 0 1 0 0 0 0 0999 V2000 -12.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4545 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2583 7.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.5885 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 7.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9904 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2583 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1244 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3923 7.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7224 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.5885 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 22 61 1 0 0 0 0 23 61 1 0 0 0 0 24 61 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 28 1 0 0 0 0 35 17 1 1 0 0 0 35 47 1 0 0 0 0 36 18 1 6 0 0 0 36 48 1 0 0 0 0 37 19 1 6 0 0 0 37 49 1 0 0 0 0 37 68 1 0 0 0 0 38 20 1 1 0 0 0 38 50 1 0 0 0 0 38 81 1 0 0 0 0 39 21 1 6 0 0 0 39 51 1 0 0 0 0 39 82 1 0 0 0 0 40 27 1 6 0 0 0 40 52 1 0 0 0 0 40 83 1 0 0 0 0 41 29 1 6 0 0 0 41 55 1 0 0 0 0 41 67 1 0 0 0 0 42 30 1 1 0 0 0 42 56 1 0 0 0 0 42 66 1 0 0 0 0 43 31 1 6 0 0 0 43 57 1 0 0 0 0 43 63 1 0 0 0 0 44 32 1 6 0 0 0 44 58 1 0 0 0 0 44 62 1 0 0 0 0 45 33 1 1 0 0 0 45 59 1 0 0 0 0 45 64 1 0 0 0 0 46 34 1 1 0 0 0 46 60 1 0 0 0 0 46 65 1 0 0 0 0 47 53 1 6 0 0 0 47 84 1 0 0 0 0 48 54 1 6 0 0 0 48 85 1 0 0 0 0 49 62 2 3 0 0 0 49 69 1 0 0 0 0 50 63 2 3 0 0 0 50 70 1 0 0 0 0 51 64 2 3 0 0 0 51 71 1 0 0 0 0 52 65 2 3 0 0 0 52 72 1 0 0 0 0 53 66 2 3 0 0 0 53 73 1 0 0 0 0 54 67 2 3 0 0 0 54 74 1 0 0 0 0 55 75 2 0 0 0 0 55 81 1 0 0 0 0 56 76 2 0 0 0 0 56 82 1 0 0 0 0 57 77 2 0 0 0 0 57 83 1 0 0 0 0 58 78 2 0 0 0 0 58 84 1 0 0 0 0 59 79 2 0 0 0 0 59 85 1 0 0 0 0 60 80 2 0 0 0 0 60 86 1 0 0 0 0 61 86 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45267953
ChEMBL	CHEMBL564424
ZINC

Physicochemical Properties

Molecular Weight:	1226.75
ALogP:	1.8651
MLogP:	5.42
XLogP:	9.256
# Rotatable Bonds:	73
Polar Surface Area:	373.57
# H-Bond Aceptor:	25
# H-Bond Donor:	7
# Rings:	0
# Heavy Atoms:	86

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs