NPASS drugs

Drug Information

Drug ID:	NPD4495
Drug Name:	Gs-9667
Molecular Formula:	C21H24FN5O4S
Canonical SMILES:	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1O)CSc1ccccc1F
Standard InCHI:	"InChI=1S/C21H24FN5O4S/c22-11-4-1-2-7-15(11)32-8-14-17(29)18(30)21(31-14)27-10-25-16-19(23-9-24-20(16)27)26-12-5-3-6-13(12)28/h1-2,4,7,9-10,12-14,17-18,21,28-30H,3,5-6,8H2,(H,23,24,26)/t12-,13-,14-,17-,18-,21-/m1/s1"
Standard InCHIKey:	IZRXENCTXNMAMI-DIJFLQFKSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4495

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	111621
0.1-0.2	98926
0.2-0.3	849
0.3-0.4	216
0.4-0.5	124
0.5-0.6	2
0.6-0.7	1
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6	NPC195140
Remote Similarity	0.5158	NPC565915
Remote Similarity	0.5119	NPC7092

Drug Structure

NPD4495 OpenBabel08211705262D 36 40 0 0 1 0 0 0 0 0999 V2000 5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3167 -2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 -3.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7779 -1.7439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7779 -2.7439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0553 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -2.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -2.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 0.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -1.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -3.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -0.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -4.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 -3.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 8 32 1 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 1 0 0 0 13 28 1 6 0 0 0 14 8 1 6 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 1 0 0 0 18 21 1 0 0 0 0 18 30 1 1 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 21 27 1 6 0 0 0 21 31 1 0 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001764
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11561692
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.15
ALogP	-1.8441
MLogP	2.56
XLogP	2.366
HDA	9
HBD	4
Rotatable Bonds	10
TPSA	150.85
RO5 Violation	0