NPASS drugs

Drug Information

Drug ID:	NPD2251
Drug Name:	Cilastatin Sodium
Molecular Formula:	C16H26N2O5S.Na
Canonical SMILES:	OC(=O)[C@H](CSCCCC/C=C(/C(=O)O)N=C([C@H]1CC1(C)C)[O-])N.[Na+]
Standard InCHI:	InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1
Standard InCHIKey:	QXPBTTUOVWMPJN-QBNHLFMHSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2251

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	40
0.1-0.2	525
0.2-0.3	16762
0.3-0.4	11428
0.4-0.5	1999
0.5-0.6	127
0.6-0.7	9
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	0.6392	NPC314854
Remote Similarity	0.6392	NPC313911
Remote Similarity	0.6239	NPC132931
Remote Similarity	0.6122	NPC55732
Remote Similarity	0.6071	NPC72401
Remote Similarity	0.6071	NPC325339
Remote Similarity	0.6068	NPC59249
Remote Similarity	0.6023	NPC321419
Remote Similarity	0.6	NPC320057
Remote Similarity	0.5905	NPC472614
Remote Similarity	0.5833	NPC315897
Remote Similarity	0.5818	NPC189764
Remote Similarity	0.5766	NPC144780
Remote Similarity	0.5763	NPC329305
Remote Similarity	0.5743	NPC157173
Remote Similarity	0.573	NPC327748
Remote Similarity	0.573	NPC321468
Remote Similarity	0.5702	NPC474873
Remote Similarity	0.5688	NPC319473
Remote Similarity	0.5676	NPC50902
Remote Similarity	0.5676	NPC233273
Remote Similarity	0.5676	NPC205546
Remote Similarity	0.5667	NPC327170
Remote Similarity	0.5667	NPC329564
Remote Similarity	0.566	NPC202056
Remote Similarity	0.5656	NPC471645
Remote Similarity	0.5656	NPC50694
Remote Similarity	0.5636	NPC472613
Remote Similarity	0.563	NPC175585
Remote Similarity	0.561	NPC288109

Drug Structure

NPD2251 OpenBabel08211701392D 29 28 0 0 1 0 0 0 0 0999 V2000 5.9623 -7.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -6.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -7.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -9.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -9.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -5.8992 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -11.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 12 2 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 6 0 0 0 10 16 1 0 0 0 0 11 9 1 6 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 18 2 3 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 M CHG 2 19 -1 25 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	357.15
ALogP	-0.7409
MLogP	2.34
XLogP	-0.214
HDA	7
HBD	3
Rotatable Bonds	17
TPSA	161.34
RO5 Violation	1