NPASS drugs

Drug Information

Drug ID:	NPD6064
Drug Name:	HBI-3000
Molecular Formula:	C24H33N3O4S
Canonical SMILES:	COc1ccc(cc1)S(=O)(=O)NCc1cc(CN2CCCC2)c(c(c1)CN1CCCC1)O
Standard InCHI:	InChI=1S/C24H33N3O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3
Standard InCHIKey:	SYZGIWXQGIBJGN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6064

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	173
0.1-0.2	1315
0.2-0.3	6469
0.3-0.4	6493
0.4-0.5	6655
0.5-0.6	8776
0.6-0.7	997
0.7-0.8	12
0.8-0.85	0
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	0.7135	NPC79328
Intermediate Similarity	0.7108	NPC476151
Intermediate Similarity	0.7101	NPC206372
Intermediate Similarity	0.7101	NPC203424
Intermediate Similarity	0.7086	NPC321133
Intermediate Similarity	0.7081	NPC193528
Intermediate Similarity	0.7059	NPC477564
Intermediate Similarity	0.7059	NPC2295
Intermediate Similarity	0.7029	NPC209377
Intermediate Similarity	0.7024	NPC103379
Intermediate Similarity	0.7024	NPC477565
Intermediate Similarity	0.7	NPC26601
Remote Similarity	0.6994	NPC221864
Remote Similarity	0.6989	NPC56887
Remote Similarity	0.6989	NPC193853
Remote Similarity	0.6989	NPC195392
Remote Similarity	0.6989	NPC223077
Remote Similarity	0.6987	NPC218323
Remote Similarity	0.6977	NPC29647
Remote Similarity	0.6954	NPC235143
Remote Similarity	0.6954	NPC230956
Remote Similarity	0.6954	NPC271388
Remote Similarity	0.6954	NPC205255
Remote Similarity	0.6954	NPC119649
Remote Similarity	0.6923	NPC207824
Remote Similarity	0.6923	NPC60538
Remote Similarity	0.6919	NPC295691
Remote Similarity	0.6919	NPC189266
Remote Similarity	0.6919	NPC2413
Remote Similarity	0.6919	NPC278799
Remote Similarity	0.6919	NPC127674
Remote Similarity	0.6919	NPC172765
Remote Similarity	0.6919	NPC207757
Remote Similarity	0.6919	NPC469817
Remote Similarity	0.6919	NPC184026
Remote Similarity	0.6919	NPC54379
Remote Similarity	0.6919	NPC249797
Remote Similarity	0.6919	NPC5238
Remote Similarity	0.6919	NPC276588
Remote Similarity	0.6919	NPC193949
Remote Similarity	0.6919	NPC110416
Remote Similarity	0.6919	NPC204828
Remote Similarity	0.6919	NPC39701
Remote Similarity	0.6914	NPC60186
Remote Similarity	0.6914	NPC80759
Remote Similarity	0.6914	NPC79402
Remote Similarity	0.6906	NPC283999
Remote Similarity	0.6886	NPC185838
Remote Similarity	0.6879	NPC186063
Remote Similarity	0.6864	NPC147390
Remote Similarity	0.6864	NPC246587
Remote Similarity	0.6864	NPC135538
Remote Similarity	0.6864	NPC476571
Remote Similarity	0.6864	NPC428
Remote Similarity	0.6864	NPC24233
Remote Similarity	0.6852	NPC11147
Remote Similarity	0.6842	NPC277669
Remote Similarity	0.6842	NPC76213
Remote Similarity	0.6836	NPC232514
Remote Similarity	0.6836	NPC134858
Remote Similarity	0.6836	NPC276944
Remote Similarity	0.6836	NPC238530
Remote Similarity	0.6835	NPC172403
Remote Similarity	0.6805	NPC191376
Remote Similarity	0.6805	NPC179825
Remote Similarity	0.6805	NPC321505
Remote Similarity	0.6802	NPC275027
Remote Similarity	0.6798	NPC81247
Remote Similarity	0.6798	NPC476573
Remote Similarity	0.6798	NPC35627
Remote Similarity	0.6797	NPC43275
Remote Similarity	0.6793	NPC230276
Remote Similarity	0.6791	NPC283207
Remote Similarity	0.6782	NPC37205
Remote Similarity	0.6782	NPC160931
Remote Similarity	0.678	NPC233650
Remote Similarity	0.677	NPC118419
Remote Similarity	0.6761	NPC166014
Remote Similarity	0.6761	NPC27410
Remote Similarity	0.676	NPC298979
Remote Similarity	0.676	NPC210140
Remote Similarity	0.6748	NPC237227
Remote Similarity	0.6742	NPC284183
Remote Similarity	0.6742	NPC4138
Remote Similarity	0.6742	NPC121275
Remote Similarity	0.6742	NPC208280
Remote Similarity	0.6739	NPC99723
Remote Similarity	0.6739	NPC119068
Remote Similarity	0.6739	NPC40496
Remote Similarity	0.6733	NPC141003
Remote Similarity	0.6733	NPC35344
Remote Similarity	0.6731	NPC471315
Remote Similarity	0.6731	NPC471314
Remote Similarity	0.6725	NPC219162
Remote Similarity	0.6724	NPC123323
Remote Similarity	0.6724	NPC244112
Remote Similarity	0.6706	NPC95075
Remote Similarity	0.6706	NPC476144
Remote Similarity	0.6706	NPC16107
Remote Similarity	0.6706	NPC106295
Remote Similarity	0.6706	NPC210437
Remote Similarity	0.6706	NPC253883
Remote Similarity	0.6706	NPC90844
Remote Similarity	0.6706	NPC51957
Remote Similarity	0.6705	NPC7393
Remote Similarity	0.6703	NPC192135
Remote Similarity	0.6703	NPC257269
Remote Similarity	0.6703	NPC66341
Remote Similarity	0.6703	NPC477020
Remote Similarity	0.6687	NPC471306
Remote Similarity	0.6687	NPC471321
Remote Similarity	0.6686	NPC151895
Remote Similarity	0.6686	NPC31311
Remote Similarity	0.6686	NPC131440
Remote Similarity	0.6686	NPC97221
Remote Similarity	0.6686	NPC192768
Remote Similarity	0.6686	NPC234392
Remote Similarity	0.6686	NPC147091
Remote Similarity	0.6686	NPC88249
Remote Similarity	0.6686	NPC220858
Remote Similarity	0.6685	NPC477562
Remote Similarity	0.6685	NPC152212
Remote Similarity	0.6685	NPC69712
Remote Similarity	0.6685	NPC26240
Remote Similarity	0.6685	NPC324144
Remote Similarity	0.6685	NPC1229
Remote Similarity	0.6667	NPC150879
Remote Similarity	0.6667	NPC306555
Remote Similarity	0.6667	NPC145832
Remote Similarity	0.6667	NPC130941
Remote Similarity	0.6667	NPC81218
Remote Similarity	0.6667	NPC7467
Remote Similarity	0.6667	NPC117188
Remote Similarity	0.6667	NPC205167
Remote Similarity	0.6667	NPC208757
Remote Similarity	0.6667	NPC205421
Remote Similarity	0.6667	NPC12053
Remote Similarity	0.6667	NPC474931
Remote Similarity	0.6667	NPC158376
Remote Similarity	0.6648	NPC78222
Remote Similarity	0.6648	NPC306843
Remote Similarity	0.6648	NPC196447
Remote Similarity	0.6648	NPC477563
Remote Similarity	0.6648	NPC13504
Remote Similarity	0.6648	NPC136508
Remote Similarity	0.6648	NPC96603
Remote Similarity	0.6648	NPC253043
Remote Similarity	0.6648	NPC212794
Remote Similarity	0.6647	NPC328750
Remote Similarity	0.6647	NPC323204
Remote Similarity	0.6647	NPC204546
Remote Similarity	0.6647	NPC470925
Remote Similarity	0.6647	NPC213206
Remote Similarity	0.6647	NPC188163
Remote Similarity	0.6647	NPC474915
Remote Similarity	0.6645	NPC41801
Remote Similarity	0.6631	NPC135772
Remote Similarity	0.6629	NPC76079
Remote Similarity	0.6629	NPC216459
Remote Similarity	0.6629	NPC41178
Remote Similarity	0.6629	NPC138487
Remote Similarity	0.6613	NPC477561
Remote Similarity	0.6613	NPC155442
Remote Similarity	0.6613	NPC312918
Remote Similarity	0.6613	NPC476574
Remote Similarity	0.6611	NPC264850
Remote Similarity	0.6611	NPC13916
Remote Similarity	0.661	NPC22014
Remote Similarity	0.661	NPC111485
Remote Similarity	0.6609	NPC82285
Remote Similarity	0.6609	NPC133011
Remote Similarity	0.6606	NPC42793
Remote Similarity	0.6606	NPC131204
Remote Similarity	0.6606	NPC231884
Remote Similarity	0.6606	NPC301050
Remote Similarity	0.6606	NPC167944
Remote Similarity	0.6599	NPC113457
Remote Similarity	0.6595	NPC118633
Remote Similarity	0.6595	NPC148693
Remote Similarity	0.6595	NPC294790
Remote Similarity	0.6595	NPC320223
Remote Similarity	0.6595	NPC114364
Remote Similarity	0.6593	NPC109925
Remote Similarity	0.6592	NPC293871
Remote Similarity	0.6592	NPC124433
Remote Similarity	0.6591	NPC203784
Remote Similarity	0.6591	NPC126519
Remote Similarity	0.6591	NPC170503
Remote Similarity	0.6591	NPC146288
Remote Similarity	0.659	NPC274026
Remote Similarity	0.6587	NPC314682
Remote Similarity	0.6584	NPC283079
Remote Similarity	0.6582	NPC328267
Remote Similarity	0.6582	NPC217277
Remote Similarity	0.6578	NPC275132
Remote Similarity	0.6576	NPC128560
Remote Similarity	0.6576	NPC199465
Remote Similarity	0.6576	NPC477558
Remote Similarity	0.6576	NPC229166
Remote Similarity	0.6573	NPC249274

Drug Structure

NPD6064 OpenBabel08211708292D 34 37 0 0 0 0 0 0 0 0999 V2000 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 5.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 4.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 -0.3660 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 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 4.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 10 26 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 30 32 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004458
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.22
ALogP	-2.493
MLogP	3.22
XLogP	2.234
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	90.49
RO5 Violation	0