NPASS drugs

Drug Information

Drug ID:	NPD3348
Drug Name:	Sb-742457
Molecular Formula:	C19H19N3O2S
Canonical SMILES:	O=S(=O)(c1cnc2c(c1)cccc2N1CCNCC1)c1ccccc1
Standard InCHI:	InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
Standard InCHIKey:	JJZFWROHYSMCMU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3348

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	785
0.1-0.2	10944
0.2-0.3	13043
0.3-0.4	2907
0.4-0.5	1459
0.5-0.6	1102
0.6-0.7	553
0.7-0.8	97
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7895	NPC175916
Intermediate Similarity	0.787	NPC469897
Intermediate Similarity	0.7853	NPC66699
Intermediate Similarity	0.7732	NPC124636
Intermediate Similarity	0.7692	NPC325903
Intermediate Similarity	0.7692	NPC193370
Intermediate Similarity	0.756	NPC469811
Intermediate Similarity	0.7546	NPC314102
Intermediate Similarity	0.7546	NPC251722
Intermediate Similarity	0.7515	NPC321911

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Drug Structure

NPD3348 OpenBabel08211703112D 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 3.0000 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 -4.0000 -1.7321 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 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 -4.5000 -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 -6.0000 1.7321 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 -5.5000 0.8660 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 -1.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 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 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 N 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 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 20 26 1 0 0 0 0 23 25 2 0 0 0 0 24 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000391
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11256720
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.12
ALogP	-0.786
MLogP	2.89
XLogP	3.029
HDA	5
HBD	1
Rotatable Bonds	3
TPSA	70.68
RO5 Violation	0