NPASS drugs

Drug Information

Drug ID:	NPD1688
Drug Name:	Biapenem
Molecular Formula:	C15H18N4O4S
Canonical SMILES:	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)[O-])SC1C[n+]2n(C1)cnc2)O
Standard InCHI:	InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1
Standard InCHIKey:	MRMBZHPJVKCOMA-YJFSRANCSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1688

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	101
0.1-0.2	2949
0.2-0.3	21756
0.3-0.4	5352
0.4-0.5	710
0.5-0.6	21
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 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	0.6929	NPC59249

Drug Structure

NPD1688 OpenBabel08211701082D 25 28 0 0 1 0 0 0 0 0999 V2000 -1.2601 1.2601 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 -2.6321 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 2.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0388 0.3660 0.0000 C 0 0 3 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 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 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 -4.5777 3.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 1.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 1.4487 0.0000 N 0 3 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 1.4483 1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -3.0032 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 1.9319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 1 1 6 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 2 1 6 0 0 0 8 20 1 0 0 0 0 9 24 1 0 0 0 0 10 8 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 6 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 20 25 1 0 0 0 0 M CHG 2 18 1 23 -1 M END $$$$

External Identifiers

TTD	DNAP001354
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71339
ChEBI
CAS Number

Drug Properties

Molecular Weight	350.10
ALogP	-3.3666
MLogP	2.12
XLogP	-1.399
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	127.67
RO5 Violation	0