NPASS drugs

Drug Information

Drug ID:	NPD2957
Drug Name:	Razupenem
Molecular Formula:	C18H21N3O4S2
Canonical SMILES:	C[C@@H]1NCC(=C1)c1csc(n1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C
Standard InCHI:	InChI=1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/t7-,8+,9+,12+,13+/m0/s1
Standard InCHIKey:	XFGOMLIRJYURLQ-GOKYHWASSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2957

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	136
0.1-0.2	1658
0.2-0.3	18623
0.3-0.4	7384
0.4-0.5	2714
0.5-0.6	299
0.6-0.7	75
0.7-0.8	1
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
Intermediate Similarity	0.7031	NPC122427
Remote Similarity	0.6959	NPC165538
Remote Similarity	0.6943	NPC329961
Remote Similarity	0.6852	NPC475196
Remote Similarity	0.6703	NPC315252
Remote Similarity	0.6685	NPC119481
Remote Similarity	0.6648	NPC190329
Remote Similarity	0.6629	NPC473398
Remote Similarity	0.661	NPC319751
Remote Similarity	0.657	NPC474070
Remote Similarity	0.6566	NPC475568
Remote Similarity	0.6564	NPC96016
Remote Similarity	0.6548	NPC475604
Remote Similarity	0.6538	NPC14877
Remote Similarity	0.6538	NPC475350
Remote Similarity	0.6538	NPC145178
Remote Similarity	0.6517	NPC474069
Remote Similarity	0.65	NPC474068
Remote Similarity	0.65	NPC82436
Remote Similarity	0.65	NPC474103
Remote Similarity	0.65	NPC474064
Remote Similarity	0.6484	NPC154873
Remote Similarity	0.6464	NPC475683
Remote Similarity	0.6464	NPC474079
Remote Similarity	0.6464	NPC21449
Remote Similarity	0.6464	NPC157194
Remote Similarity	0.6464	NPC474080
Remote Similarity	0.6464	NPC474102
Remote Similarity	0.6455	NPC24990
Remote Similarity	0.6448	NPC224609
Remote Similarity	0.6448	NPC268063
Remote Similarity	0.6445	NPC251036
Remote Similarity	0.6441	NPC469801
Remote Similarity	0.6432	NPC474538
Remote Similarity	0.6429	NPC475737
Remote Similarity	0.6429	NPC185665
Remote Similarity	0.6429	NPC474094
Remote Similarity	0.6398	NPC231110
Remote Similarity	0.6393	NPC206724
Remote Similarity	0.6393	NPC252616
Remote Similarity	0.6393	NPC32583
Remote Similarity	0.6393	NPC61667
Remote Similarity	0.6393	NPC45576
Remote Similarity	0.6393	NPC474090
Remote Similarity	0.6393	NPC474515
Remote Similarity	0.6393	NPC109498
Remote Similarity	0.6393	NPC163147
Remote Similarity	0.6369	NPC475390
Remote Similarity	0.6364	NPC312887
Remote Similarity	0.6359	NPC229160
Remote Similarity	0.6359	NPC263485
Remote Similarity	0.6359	NPC25316
Remote Similarity	0.6344	NPC127775
Remote Similarity	0.6344	NPC52587
Remote Similarity	0.634	NPC161242
Remote Similarity	0.6339	NPC474067
Remote Similarity	0.6324	NPC212214
Remote Similarity	0.6312	NPC59249
Remote Similarity	0.6308	NPC475330
Remote Similarity	0.629	NPC21126
Remote Similarity	0.6276	NPC174652
Remote Similarity	0.6256	NPC475534
Remote Similarity	0.6256	NPC476080
Remote Similarity	0.6237	NPC202591
Remote Similarity	0.6215	NPC103268
Remote Similarity	0.6198	NPC97078
Remote Similarity	0.6198	NPC470146
Remote Similarity	0.6198	NPC101980
Remote Similarity	0.619	NPC522
Remote Similarity	0.619	NPC56058
Remote Similarity	0.6166	NPC476103
Remote Similarity	0.6146	NPC106235
Remote Similarity	0.6146	NPC239660
Remote Similarity	0.6131	NPC161143
Remote Similarity	0.6062	NPC469858
Remote Similarity	0.6023	NPC267605
Remote Similarity	0.5991	NPC143325
Remote Similarity	0.5989	NPC478251
Remote Similarity	0.5989	NPC478252
Remote Similarity	0.5949	NPC478030
Remote Similarity	0.5915	NPC75498
Remote Similarity	0.5886	NPC89592
Remote Similarity	0.5848	NPC135558
Remote Similarity	0.5843	NPC74917
Remote Similarity	0.5838	NPC164006
Remote Similarity	0.5829	NPC13470
Remote Similarity	0.5813	NPC314523
Remote Similarity	0.5813	NPC58001
Remote Similarity	0.581	NPC120917
Remote Similarity	0.5803	NPC237219
Remote Similarity	0.5777	NPC313966
Remote Similarity	0.5777	NPC314254
Remote Similarity	0.5771	NPC132662
Remote Similarity	0.5765	NPC475554
Remote Similarity	0.5765	NPC473886
Remote Similarity	0.5761	NPC468984
Remote Similarity	0.575	NPC473704
Remote Similarity	0.574	NPC79386
Remote Similarity	0.5707	NPC14101
Remote Similarity	0.57	NPC134480
Remote Similarity	0.5694	NPC138562
Remote Similarity	0.5683	NPC478141
Remote Similarity	0.5672	NPC317362
Remote Similarity	0.5672	NPC318930
Remote Similarity	0.5657	NPC51692
Remote Similarity	0.5657	NPC475920
Remote Similarity	0.564	NPC214375
Remote Similarity	0.5612	NPC210424

Drug Structure

NPD2957 OpenBabel08211702562D 30 33 0 0 1 0 0 0 0 0999 V2000 -5.3919 4.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 2.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 4.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 3.6071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9432 3.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 3.3752 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 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 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 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 2.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 2.6321 0.0000 N 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 -0.4483 -2.6730 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 3.0032 0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 4.0334 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 1.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -2.9319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 2.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 11 2 0 0 0 0 6 26 1 0 0 0 0 7 1 1 1 0 0 0 7 19 1 0 0 0 0 8 2 1 1 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 3 1 6 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 12 9 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 21 1 1 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 22 29 1 0 0 0 0 25 30 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	407.10
ALogP	-0.776
MLogP	2.45
XLogP	0.693
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	156.3
RO5 Violation	0