NPASS drugs

Drug Information

Drug ID:	NPD3543
Drug Name:	R-84760
Molecular Formula:	C19H24Cl2N2OS
Canonical SMILES:	O=C([C@H]1CCc2c1cc(Cl)c(c2)Cl)N1CCSC[C@H]1CN1CCCC1
Standard InCHI:	InChI=1S/C19H24Cl2N2OS/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22/h9-10,14-15H,1-8,11-12H2/t14-,15+/m1/s1
Standard InCHIKey:	RJMVKKVRRJUURW-CABCVRRESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3543

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	286
0.1-0.2	1901
0.2-0.3	9879
0.3-0.4	15816
0.4-0.5	2708
0.5-0.6	284
0.6-0.7	16
0.7-0.8	0
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
Remote Similarity	0.6496	NPC473418
Remote Similarity	0.6395	NPC302169
Remote Similarity	0.6389	NPC473573
Remote Similarity	0.6364	NPC473962
Remote Similarity	0.6184	NPC79698
Remote Similarity	0.6164	NPC316906
Remote Similarity	0.6164	NPC89489
Remote Similarity	0.6149	NPC320656
Remote Similarity	0.6129	NPC300315
Remote Similarity	0.6119	NPC71140
Remote Similarity	0.6096	NPC113099
Remote Similarity	0.6045	NPC473661
Remote Similarity	0.6024	NPC283783
Remote Similarity	0.6014	NPC315276
Remote Similarity	0.6014	NPC14672
Remote Similarity	0.6014	NPC285926
Remote Similarity	0.5987	NPC126458
Remote Similarity	0.596	NPC200964
Remote Similarity	0.5879	NPC471680
Remote Similarity	0.5878	NPC246904
Remote Similarity	0.5855	NPC27833
Remote Similarity	0.5833	NPC55529
Remote Similarity	0.5823	NPC200589
Remote Similarity	0.5804	NPC167336
Remote Similarity	0.5783	NPC322878
Remote Similarity	0.5759	NPC473322
Remote Similarity	0.5758	NPC468984
Remote Similarity	0.5755	NPC472258
Remote Similarity	0.5742	NPC175726
Remote Similarity	0.5742	NPC474082
Remote Similarity	0.5725	NPC256452
Remote Similarity	0.5724	NPC220698
Remote Similarity	0.5714	NPC313981
Remote Similarity	0.5694	NPC474559
Remote Similarity	0.5687	NPC255447
Remote Similarity	0.568	NPC189908
Remote Similarity	0.568	NPC105717
Remote Similarity	0.5677	NPC213126
Remote Similarity	0.5677	NPC169485
Remote Similarity	0.5677	NPC84281
Remote Similarity	0.5677	NPC291027
Remote Similarity	0.5677	NPC317474
Remote Similarity	0.5672	NPC17497
Remote Similarity	0.5672	NPC305602
Remote Similarity	0.5667	NPC33742
Remote Similarity	0.5658	NPC470545
Remote Similarity	0.5655	NPC45033
Remote Similarity	0.5641	NPC6975
Remote Similarity	0.564	NPC66936
Remote Similarity	0.5625	NPC469974
Remote Similarity	0.5621	NPC470546
Remote Similarity	0.561	NPC325599
Remote Similarity	0.561	NPC471123
Remote Similarity	0.5606	NPC474088
Remote Similarity	0.5605	NPC222466
Remote Similarity	0.56	NPC276949
Remote Similarity	0.56	NPC35850

Drug Structure

NPD3543 OpenBabel08211703112D 25 28 0 0 1 0 0 0 0 0999 V2000 -6.9230 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1309 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2649 2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 3.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 4.3986 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 -4.5436 1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 3.2396 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 -4.2346 2.4965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6092 2.1691 0.0000 C 0 0 1 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 1.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 2.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 1.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 4.1907 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 14 11 1 6 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 1 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010945
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.10
ALogP	1.0741
MLogP	2.89
XLogP	3.582
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	48.85
RO5 Violation	0