NPASS drugs

Drug Information

Drug ID:	NPD2576
Drug Name:	813893
Molecular Formula:	C17H22ClN3O5S2
Canonical SMILES:	C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)/C=C/c1ccc(s1)Cl)C(=O)N1CCOCC1
Standard InCHI:	InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
Standard InCHIKey:	ACEFOQMQINFMRW-DYCFVMESSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2576

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	124
0.1-0.2	5387
0.2-0.3	18921
0.3-0.4	5581
0.4-0.5	804
0.5-0.6	71
0.6-0.7	2
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	0.6466	NPC120203
Remote Similarity	0.6131	NPC11466
Remote Similarity	0.5686	NPC302169
Remote Similarity	0.561	NPC89489
Remote Similarity	0.5602	NPC468984

Drug Structure

NPD2576 OpenBabel08211702172D 29 31 0 0 1 0 0 0 0 0999 V2000 -4.4250 1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 1.7796 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 -1.8364 2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 5.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3566 3.5756 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 -3.6160 2.3554 0.0000 C 0 0 1 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 -1.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 4.8479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 3.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 1.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 3.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 0.2274 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4611 4.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 3.0878 0.0000 S 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 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 28 1 0 0 0 0 12 1 1 1 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 6 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 24 28 2 0 0 0 0 25 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001357
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	447.07
ALogP	-1.782
MLogP	2.12
XLogP	1.055
HDA	8
HBD	1
Rotatable Bonds	9
TPSA	132.64
RO5 Violation	0