NPASS drugs

Drug Information

Drug ID:	NPD5729
Drug Name:
Molecular Formula:	C23H32N4O8
Canonical SMILES:	O=C[C@@H](N=C([C@@H](N=C([C@H](C(C)C)N=C([C@@H](N=C(O)C)Cc1ccc(cc1)O)O)O)C)O)CC(=O)O
Standard InCHI:	InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
Standard InCHIKey:	LPIARALSGDVZEP-SJVNDZIOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5729

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	86
0.1-0.2	581
0.2-0.3	2440
0.3-0.4	9155
0.4-0.5	6040
0.5-0.6	10687
0.6-0.7	1670
0.7-0.8	208
0.8-0.85	14
0.85-0.9	9
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8889	NPC474862
High Similarity	0.8872	NPC6570
High Similarity	0.8712	NPC326966
High Similarity	0.8676	NPC197921
High Similarity	0.8629	NPC317254
High Similarity	0.8626	NPC296712
High Similarity	0.8613	NPC91953
High Similarity	0.8613	NPC469360
High Similarity	0.8504	NPC319950
Intermediate Similarity	0.8421	NPC478147
Intermediate Similarity	0.837	NPC244866
Intermediate Similarity	0.8359	NPC283760
Intermediate Similarity	0.8308	NPC27581
Intermediate Similarity	0.8284	NPC325651
Intermediate Similarity	0.8169	NPC81026
Intermediate Similarity	0.8168	NPC142577
Intermediate Similarity	0.8134	NPC476353
Intermediate Similarity	0.811	NPC118202
Intermediate Similarity	0.8099	NPC266741
Intermediate Similarity	0.808	NPC474149
Intermediate Similarity	0.8029	NPC45191
Intermediate Similarity	0.8	NPC132771
Intermediate Similarity	0.8	NPC258056
Intermediate Similarity	0.7971	NPC470392
Intermediate Similarity	0.7923	NPC311737
Intermediate Similarity	0.7923	NPC38458
Intermediate Similarity	0.7905	NPC39431
Intermediate Similarity	0.7903	NPC231705
Intermediate Similarity	0.7852	NPC47667
Intermediate Similarity	0.7846	NPC82963
Intermediate Similarity	0.7842	NPC328070
Intermediate Similarity	0.784	NPC142297
Intermediate Similarity	0.7823	NPC473491
Intermediate Similarity	0.7817	NPC48202
Intermediate Similarity	0.7817	NPC322526
Intermediate Similarity	0.7801	NPC64205
Intermediate Similarity	0.7756	NPC40234
Intermediate Similarity	0.7748	NPC212699
Intermediate Similarity	0.7748	NPC56635
Intermediate Similarity	0.7748	NPC207675
Intermediate Similarity	0.7746	NPC473055
Intermediate Similarity	0.7746	NPC473052
Intermediate Similarity	0.7718	NPC262166
Intermediate Similarity	0.7718	NPC56685
Intermediate Similarity	0.771	NPC281686
Intermediate Similarity	0.771	NPC188867
Intermediate Similarity	0.771	NPC106551
Intermediate Similarity	0.7692	NPC471201
Intermediate Similarity	0.7677	NPC61004
Intermediate Similarity	0.7676	NPC6913
Intermediate Similarity	0.7661	NPC178902
Intermediate Similarity	0.7639	NPC476989
Intermediate Similarity	0.7619	NPC16188
Intermediate Similarity	0.7616	NPC473580
Intermediate Similarity	0.7616	NPC244509
Intermediate Similarity	0.7537	NPC239697
Intermediate Similarity	0.7533	NPC233702
Intermediate Similarity	0.7532	NPC475123
Intermediate Similarity	0.7532	NPC475204
Intermediate Similarity	0.7532	NPC469243
Intermediate Similarity	0.7519	NPC169328
Intermediate Similarity	0.7518	NPC476241
Intermediate Similarity	0.7518	NPC476260
Intermediate Similarity	0.7516	NPC209463
Intermediate Similarity	0.7516	NPC107938
Intermediate Similarity	0.7516	NPC294516
Intermediate Similarity	0.75	NPC63931
Intermediate Similarity	0.75	NPC96224
Intermediate Similarity	0.75	NPC24101
Intermediate Similarity	0.75	NPC476227
Intermediate Similarity	0.7483	NPC202198
Intermediate Similarity	0.7483	NPC261934
Intermediate Similarity	0.7483	NPC5194
Intermediate Similarity	0.7481	NPC476183
Intermediate Similarity	0.7481	NPC190663
Intermediate Similarity	0.7481	NPC309808
Intermediate Similarity	0.7468	NPC244336
Intermediate Similarity	0.7468	NPC186617
Intermediate Similarity	0.7466	NPC168861
Intermediate Similarity	0.7465	NPC474753
Intermediate Similarity	0.7464	NPC476125
Intermediate Similarity	0.7464	NPC476179
Intermediate Similarity	0.7464	NPC4974
Intermediate Similarity	0.7463	NPC237420
Intermediate Similarity	0.7463	NPC310467
Intermediate Similarity	0.7462	NPC227553
Intermediate Similarity	0.7462	NPC163674
Intermediate Similarity	0.7438	NPC248670
Intermediate Similarity	0.7426	NPC56634
Intermediate Similarity	0.7426	NPC476184
Intermediate Similarity	0.7426	NPC476281
Intermediate Similarity	0.7421	NPC473693
Intermediate Similarity	0.7421	NPC471568
Intermediate Similarity	0.7421	NPC46009
Intermediate Similarity	0.7419	NPC475544
Intermediate Similarity	0.7405	NPC473502
Intermediate Similarity	0.7405	NPC273814
Intermediate Similarity	0.7405	NPC474584
Intermediate Similarity	0.7391	NPC158277
Intermediate Similarity	0.7391	NPC471165
Intermediate Similarity	0.7389	NPC223207
Intermediate Similarity	0.7389	NPC472923
Intermediate Similarity	0.7386	NPC476268
Intermediate Similarity	0.7375	NPC230611
Intermediate Similarity	0.7375	NPC89831
Intermediate Similarity	0.7372	NPC160493
Intermediate Similarity	0.7364	NPC31274
Intermediate Similarity	0.7364	NPC153690
Intermediate Similarity	0.7353	NPC478016
Intermediate Similarity	0.7353	NPC477061
Intermediate Similarity	0.7353	NPC45777
Intermediate Similarity	0.7353	NPC478015
Intermediate Similarity	0.7353	NPC478014
Intermediate Similarity	0.7351	NPC476743
Intermediate Similarity	0.7346	NPC50016
Intermediate Similarity	0.7342	NPC290755
Intermediate Similarity	0.7342	NPC304074
Intermediate Similarity	0.7342	NPC471771
Intermediate Similarity	0.7333	NPC317784
Intermediate Similarity	0.7333	NPC314992
Intermediate Similarity	0.7333	NPC142638
Intermediate Similarity	0.7329	NPC273755
Intermediate Similarity	0.7329	NPC137627
Intermediate Similarity	0.7329	NPC306804
Intermediate Similarity	0.7329	NPC214988
Intermediate Similarity	0.7323	NPC88267
Intermediate Similarity	0.7323	NPC113326
Intermediate Similarity	0.7323	NPC194390
Intermediate Similarity	0.7323	NPC224610
Intermediate Similarity	0.7319	NPC476278
Intermediate Similarity	0.7313	NPC2265
Intermediate Similarity	0.7303	NPC476744
Intermediate Similarity	0.7299	NPC326079
Intermediate Similarity	0.7292	NPC267237
Intermediate Similarity	0.729	NPC323336
Intermediate Similarity	0.729	NPC326349
Intermediate Similarity	0.7284	NPC155506
Intermediate Similarity	0.7284	NPC279871
Intermediate Similarity	0.7284	NPC227778
Intermediate Similarity	0.7284	NPC26108
Intermediate Similarity	0.7284	NPC473354
Intermediate Similarity	0.7284	NPC473402
Intermediate Similarity	0.7284	NPC159767
Intermediate Similarity	0.7279	NPC268572
Intermediate Similarity	0.7273	NPC275538
Intermediate Similarity	0.7261	NPC241794
Intermediate Similarity	0.726	NPC313694
Intermediate Similarity	0.726	NPC242159
Intermediate Similarity	0.7239	NPC197470
Intermediate Similarity	0.7237	NPC324081
Intermediate Similarity	0.723	NPC83289
Intermediate Similarity	0.723	NPC189724
Intermediate Similarity	0.723	NPC212850
Intermediate Similarity	0.7226	NPC80150
Intermediate Similarity	0.7222	NPC88667
Intermediate Similarity	0.7209	NPC327481
Intermediate Similarity	0.7208	NPC476742
Intermediate Similarity	0.7205	NPC198254
Intermediate Similarity	0.7205	NPC269383
Intermediate Similarity	0.7205	NPC196091
Intermediate Similarity	0.7205	NPC274198
Intermediate Similarity	0.7205	NPC151030
Intermediate Similarity	0.7197	NPC329011
Intermediate Similarity	0.7188	NPC302597
Intermediate Similarity	0.7183	NPC145888
Intermediate Similarity	0.7183	NPC161593
Intermediate Similarity	0.7183	NPC16031
Intermediate Similarity	0.7177	NPC25565
Intermediate Similarity	0.7174	NPC473050
Intermediate Similarity	0.7174	NPC473051
Intermediate Similarity	0.7164	NPC142599
Intermediate Similarity	0.7161	NPC256689
Intermediate Similarity	0.7161	NPC476741
Intermediate Similarity	0.7161	NPC123011
Intermediate Similarity	0.7153	NPC43275
Intermediate Similarity	0.7153	NPC257390
Intermediate Similarity	0.7152	NPC269750
Intermediate Similarity	0.7152	NPC194671
Intermediate Similarity	0.7152	NPC45037
Intermediate Similarity	0.7143	NPC307020
Intermediate Similarity	0.7132	NPC254088
Intermediate Similarity	0.712	NPC473501
Intermediate Similarity	0.712	NPC475439
Intermediate Similarity	0.7113	NPC210950
Intermediate Similarity	0.7113	NPC199738
Intermediate Similarity	0.7107	NPC133470
Intermediate Similarity	0.7107	NPC191863
Intermediate Similarity	0.7107	NPC289776
Intermediate Similarity	0.7103	NPC471953
Intermediate Similarity	0.7103	NPC274732
Intermediate Similarity	0.7099	NPC276506
Intermediate Similarity	0.7092	NPC95733
Intermediate Similarity	0.7092	NPC62101
Intermediate Similarity	0.7089	NPC476194
Intermediate Similarity	0.7087	NPC155847
Intermediate Similarity	0.7087	NPC289381
Intermediate Similarity	0.7081	NPC328649
Intermediate Similarity	0.708	NPC122009
Intermediate Similarity	0.7076	NPC61332
Intermediate Similarity	0.7076	NPC240130

Drug Structure

NPD5729 OpenBabel08211708292D 41 41 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 1 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 5.1962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 28 2 0 0 0 0 13 3 1 1 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 25 2 3 0 0 0 14 29 1 0 0 0 0 16 10 1 1 0 0 0 16 26 1 0 0 0 0 17 30 1 0 0 0 0 18 9 1 1 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 31 2 0 0 0 0 19 32 1 0 0 0 0 20 12 1 6 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 26 2 3 0 0 0 21 33 1 0 0 0 0 22 27 2 3 0 0 0 22 34 1 0 0 0 0 23 24 2 3 0 0 0 23 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009145
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311139
ChEBI
CAS Number

Drug Properties

Molecular Weight	492.22
ALogP	-1.116
MLogP	2.67
XLogP	0.865
HDA	11
HBD	6
Rotatable Bonds	23
TPSA	204.96
RO5 Violation	3