NPASS drugs

Drug Information

Drug ID:	NPD6884
Drug Name:
Molecular Formula:	C27H37N3O2
Canonical SMILES:	C=CCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)O)c1ccc(cc1)C(=O)N(CC)CC
Standard InCHI:	InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1
Standard InCHIKey:	LBLDMHBSVIVJPM-YZIHRLCOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6884

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	155
0.1-0.2	867
0.2-0.3	2916
0.3-0.4	9000
0.4-0.5	3855
0.5-0.6	11519
0.6-0.7	2504
0.7-0.8	73
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8369	NPC257390
Intermediate Similarity	0.7958	NPC305717
Intermediate Similarity	0.7793	NPC120251
Intermediate Similarity	0.7755	NPC266425
Intermediate Similarity	0.7703	NPC473360
Intermediate Similarity	0.7622	NPC285394
Intermediate Similarity	0.7597	NPC125852
Intermediate Similarity	0.755	NPC471316
Intermediate Similarity	0.7532	NPC297322
Intermediate Similarity	0.7529	NPC99723
Intermediate Similarity	0.7484	NPC16188
Intermediate Similarity	0.7405	NPC233702
Intermediate Similarity	0.74	NPC474473
Intermediate Similarity	0.7386	NPC150712
Intermediate Similarity	0.7378	NPC135006
Intermediate Similarity	0.7347	NPC218323
Intermediate Similarity	0.7297	NPC66177
Intermediate Similarity	0.7297	NPC8305
Intermediate Similarity	0.7297	NPC268763
Intermediate Similarity	0.7278	NPC476444
Intermediate Similarity	0.7255	NPC242159
Intermediate Similarity	0.7255	NPC313694
Intermediate Similarity	0.725	NPC202198
Intermediate Similarity	0.7246	NPC471651
Intermediate Similarity	0.7209	NPC222524
Intermediate Similarity	0.7208	NPC238412
Intermediate Similarity	0.7205	NPC68967
Intermediate Similarity	0.72	NPC126859
Intermediate Similarity	0.72	NPC259665
Intermediate Similarity	0.72	NPC89769
Intermediate Similarity	0.7193	NPC256935
Intermediate Similarity	0.7188	NPC144691
Intermediate Similarity	0.7181	NPC17374
Intermediate Similarity	0.7161	NPC219233
Intermediate Similarity	0.7161	NPC170170
Intermediate Similarity	0.7161	NPC231572
Intermediate Similarity	0.7161	NPC476989
Intermediate Similarity	0.7161	NPC211468
Intermediate Similarity	0.716	NPC119669
Intermediate Similarity	0.7143	NPC307020
Intermediate Similarity	0.7133	NPC124802
Intermediate Similarity	0.7127	NPC24228
Intermediate Similarity	0.7115	NPC323123
Intermediate Similarity	0.7108	NPC289776
Intermediate Similarity	0.7108	NPC133470
Intermediate Similarity	0.7108	NPC191863
Intermediate Similarity	0.7107	NPC9373
Intermediate Similarity	0.7107	NPC185838
Intermediate Similarity	0.7105	NPC244866
Intermediate Similarity	0.7095	NPC171372
Intermediate Similarity	0.7078	NPC109580
Intermediate Similarity	0.7076	NPC476227
Intermediate Similarity	0.7069	NPC73555
Intermediate Similarity	0.7066	NPC204867
Intermediate Similarity	0.7059	NPC112336
Intermediate Similarity	0.7059	NPC474814
Intermediate Similarity	0.7039	NPC92803
Intermediate Similarity	0.7029	NPC34715
Intermediate Similarity	0.7024	NPC290755
Intermediate Similarity	0.7024	NPC304074
Intermediate Similarity	0.7024	NPC471771
Intermediate Similarity	0.702	NPC48248
Intermediate Similarity	0.702	NPC96024
Intermediate Similarity	0.7019	NPC179825
Intermediate Similarity	0.7019	NPC321505
Intermediate Similarity	0.7019	NPC191376
Intermediate Similarity	0.7019	NPC476151
Intermediate Similarity	0.7018	NPC137627
Intermediate Similarity	0.7018	NPC306804
Intermediate Similarity	0.7014	NPC160199
Intermediate Similarity	0.7007	NPC268348
Intermediate Similarity	0.7006	NPC251439
Intermediate Similarity	0.7006	NPC33011
Intermediate Similarity	0.7006	NPC199737
Remote Similarity	0.6994	NPC39431
Remote Similarity	0.6993	NPC161304
Remote Similarity	0.6993	NPC160179
Remote Similarity	0.6993	NPC313663
Remote Similarity	0.6993	NPC322197
Remote Similarity	0.6988	NPC469243
Remote Similarity	0.6988	NPC475544
Remote Similarity	0.6982	NPC294516
Remote Similarity	0.6982	NPC107938
Remote Similarity	0.6982	NPC328649
Remote Similarity	0.6977	NPC159767
Remote Similarity	0.6977	NPC155506
Remote Similarity	0.6977	NPC279871
Remote Similarity	0.6975	NPC428
Remote Similarity	0.6975	NPC147390
Remote Similarity	0.6975	NPC246587
Remote Similarity	0.6975	NPC476571
Remote Similarity	0.6975	NPC135538
Remote Similarity	0.6975	NPC24233
Remote Similarity	0.697	NPC471649
Remote Similarity	0.6964	NPC223207
Remote Similarity	0.6946	NPC241794
Remote Similarity	0.6941	NPC33507
Remote Similarity	0.6941	NPC66490
Remote Similarity	0.6933	NPC469539
Remote Similarity	0.6933	NPC477565
Remote Similarity	0.6933	NPC469540
Remote Similarity	0.6933	NPC103379
Remote Similarity	0.6928	NPC287757
Remote Similarity	0.6928	NPC319320
Remote Similarity	0.6927	NPC477259
Remote Similarity	0.6927	NPC18890
Remote Similarity	0.6927	NPC169387
Remote Similarity	0.6923	NPC316906
Remote Similarity	0.6918	NPC138438
Remote Similarity	0.6918	NPC908
Remote Similarity	0.6914	NPC324081
Remote Similarity	0.6914	NPC473491
Remote Similarity	0.6913	NPC275145
Remote Similarity	0.6909	NPC26601
Remote Similarity	0.6906	NPC141523
Remote Similarity	0.6901	NPC40234
Remote Similarity	0.6892	NPC120545
Remote Similarity	0.6889	NPC208890
Remote Similarity	0.6887	NPC254492
Remote Similarity	0.6884	NPC473418
Remote Similarity	0.6884	NPC167336
Remote Similarity	0.6882	NPC141957
Remote Similarity	0.6879	NPC116842
Remote Similarity	0.6879	NPC473354
Remote Similarity	0.6875	NPC81026
Remote Similarity	0.6875	NPC327005
Remote Similarity	0.6867	NPC199273
Remote Similarity	0.6867	NPC173978
Remote Similarity	0.6867	NPC142956
Remote Similarity	0.6864	NPC189116
Remote Similarity	0.6863	NPC276238
Remote Similarity	0.6863	NPC34414
Remote Similarity	0.6863	NPC109123
Remote Similarity	0.6863	NPC25736
Remote Similarity	0.6863	NPC146647
Remote Similarity	0.686	NPC230611
Remote Similarity	0.6857	NPC474815
Remote Similarity	0.6857	NPC269750
Remote Similarity	0.6857	NPC194671
Remote Similarity	0.6852	NPC2672
Remote Similarity	0.6849	NPC41567
Remote Similarity	0.6848	NPC316282
Remote Similarity	0.6846	NPC91478
Remote Similarity	0.6846	NPC300274
Remote Similarity	0.6846	NPC244351
Remote Similarity	0.6845	NPC93653
Remote Similarity	0.6842	NPC176130
Remote Similarity	0.6842	NPC84672
Remote Similarity	0.6842	NPC72667
Remote Similarity	0.6842	NPC69424
Remote Similarity	0.6842	NPC469666
Remote Similarity	0.6842	NPC78364
Remote Similarity	0.6839	NPC471743
Remote Similarity	0.6835	NPC69332
Remote Similarity	0.6835	NPC29989
Remote Similarity	0.6835	NPC95178
Remote Similarity	0.6835	NPC238108
Remote Similarity	0.6829	NPC60538
Remote Similarity	0.6829	NPC207824
Remote Similarity	0.6829	NPC56685
Remote Similarity	0.6828	NPC477453
Remote Similarity	0.6824	NPC153631
Remote Similarity	0.6824	NPC165197
Remote Similarity	0.6821	NPC273755
Remote Similarity	0.6821	NPC318965
Remote Similarity	0.6818	NPC32064
Remote Similarity	0.6816	NPC116007
Remote Similarity	0.6813	NPC226708
Remote Similarity	0.6813	NPC266741
Remote Similarity	0.6809	NPC95172
Remote Similarity	0.6809	NPC292758
Remote Similarity	0.6809	NPC65855
Remote Similarity	0.6809	NPC88141
Remote Similarity	0.68	NPC375356
Remote Similarity	0.6798	NPC294951
Remote Similarity	0.6797	NPC282923
Remote Similarity	0.6797	NPC325651
Remote Similarity	0.6795	NPC115458
Remote Similarity	0.6795	NPC472591
Remote Similarity	0.6795	NPC151706
Remote Similarity	0.6795	NPC474787
Remote Similarity	0.6795	NPC475318
Remote Similarity	0.6795	NPC79465
Remote Similarity	0.6795	NPC273907
Remote Similarity	0.6795	NPC260045
Remote Similarity	0.6795	NPC90194
Remote Similarity	0.6795	NPC293377
Remote Similarity	0.6795	NPC118099
Remote Similarity	0.6795	NPC49577
Remote Similarity	0.6795	NPC474811
Remote Similarity	0.6795	NPC9687
Remote Similarity	0.6795	NPC476102
Remote Similarity	0.6795	NPC76785
Remote Similarity	0.6795	NPC475598
Remote Similarity	0.6795	NPC474855
Remote Similarity	0.6792	NPC314682
Remote Similarity	0.6788	NPC220858
Remote Similarity	0.6788	NPC88249
Remote Similarity	0.6788	NPC97221
Remote Similarity	0.6788	NPC151895

Drug Structure

NPD6884 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 0.8660 2.5000 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 3.4641 1.0000 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 -5.1962 3.0000 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 -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 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 -1.7321 1.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 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 -4.3301 2.5000 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 6 16 1 0 0 0 0 7 28 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 22 2 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 23 1 0 0 0 0 16 29 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 4 1 1 0 0 0 20 29 1 0 0 0 0 21 5 1 6 0 0 0 21 30 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 25 31 1 0 0 0 0 26 22 1 1 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000362
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	119029
ChEBI
CAS Number

Drug Properties

Molecular Weight	435.29
ALogP	0.3304
MLogP	3.88
XLogP	4.88
HDA	4
HBD	1
Rotatable Bonds	14
TPSA	47.02
RO5 Violation	0