NPASS drugs

Drug Information

Drug ID:	NPD2050
Drug Name:
Molecular Formula:	C16H18N2O4S
Canonical SMILES:	[O-]C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Cc1ccccc1
Standard InCHI:	"InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1"
Standard InCHIKey:	JGSARLDLIJGVTE-MBNYWOFBSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2050

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	80527
0.1-0.2	125794
0.2-0.3	5328
0.3-0.4	76
0.4-0.5	8
0.5-0.6	2
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC485035
High Similarity	1.0	NPC469134
Remote Similarity	0.678	NPC90478
Remote Similarity	0.6333	NPC330588
Remote Similarity	0.6032	NPC468984
Remote Similarity	0.5152	NPC478433
Remote Similarity	0.5147	NPC206980

Drug Structure

NPD2050 OpenBabel08211701392D 24 26 0 0 1 0 0 0 0 0999 V2000 1.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 -0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3090 1.9511 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 1.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 0.5176 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 3.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.9511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 0.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 17 2 3 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 6 0 0 0 12 15 1 1 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 23 1 6 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 22 24 1 0 0 0 0 M CHG 1 19 -1 M END $$$$

External Identifiers

TTD	DIB015138
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	640429
ChEBI
CAS Number

Drug Properties

Molecular Weight	333.09
ALogP	-0.5965
MLogP	2.45
XLogP	2.874
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	118.33
RO5 Violation	0