NPASS drugs

Drug Information

Drug ID:	NPD5485
Drug Name:	Carbenicillin Phenyl
Molecular Formula:	C23H22N2O6S
Canonical SMILES:	O=C(C(c1ccccc1)C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O)Oc1ccccc1
Standard InCHI:	"InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1"
Standard InCHIKey:	NZDASSHFKWDBBU-KVMCETHSSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5485

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	81879
0.1-0.2	127146
0.2-0.3	2685
0.3-0.4	19
0.4-0.5	4
0.5-0.6	7
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: 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	0.5942	NPC330588
Remote Similarity	0.5857	NPC90478
Remote Similarity	0.5694	NPC468984
Remote Similarity	0.5493	NPC485035
Remote Similarity	0.5493	NPC469134
Remote Similarity	0.5135	NPC478433
Remote Similarity	0.506	NPC487965

Drug Structure

NPD5485 OpenBabel08211708292D 34 37 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 2.6037 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -3.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2438 -0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -2.8284 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 5.8296 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -2.1213 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 3.3801 -1.1554 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 -0.3090 1.9511 0.0000 C 0 0 1 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 -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 4.3461 -0.8966 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 0 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 5.0532 -1.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 0.0694 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 3.8978 0.7765 0.0000 H 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 23 1 0 0 0 0 2 23 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 6 0 0 0 17 21 1 1 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 24 2 3 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 27 2 0 0 0 0 20 25 1 0 0 0 0 20 32 1 6 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 26 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	454.12
ALogP	-0.1893
MLogP	3
XLogP	4.9
HDA	7
HBD	2
Rotatable Bonds	11
TPSA	141.8
RO5 Violation	0