NPASS drugs

Drug Information

Drug ID:	NPD1676
Drug Name:	Flomoxef
Molecular Formula:	C15H18F2N6O7S2
Canonical SMILES:	OCCn1nnnc1SCC1=C(C(=O)O)N2[C@H](OC1)[C@](C2=O)(OC)N=C(CSC(F)F)O
Standard InCHI:	InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1
Standard InCHIKey:	UHRBTBZOWWGKMK-DOMZBBRYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1676

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	176
0.1-0.2	12818
0.2-0.3	16186
0.3-0.4	1574
0.4-0.5	134
0.5-0.6	2
0.6-0.7	0
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	0.5693	NPC144780
Remote Similarity	0.5676	NPC288109

Drug Structure

NPD1676 OpenBabel08211701082D 35 37 0 0 1 0 0 0 0 0999 V2000 -1.2247 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 3.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.8660 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 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3120 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5708 -0.3282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.3449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 5.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 6.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 5.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 4.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 4.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 0.8966 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 5.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 2.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 9 2 0 0 0 0 8 18 2 3 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 26 2 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 28 2 0 0 0 0 12 15 1 1 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 1 0 0 0 15 29 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 27 35 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	496.06
ALogP	0.3184
MLogP	1.24
XLogP	-1.175
HDA	13
HBD	3
Rotatable Bonds	17
TPSA	223.09
RO5 Violation	2