NPASS drugs

Drug Information

Drug ID:	NPD6505
Drug Name:	Carbenicillin Indanyl
Molecular Formula:	C26H26N2O6S
Canonical SMILES:	O=C(C(c1ccccc1)C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O)Oc1ccc2c(c1)CCC2
Standard InCHI:	InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1
Standard InCHIKey:	JIRBAUWICKGBFE-MNRDOXJOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6505

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	198
0.1-0.2	1010
0.2-0.3	3423
0.3-0.4	9344
0.4-0.5	4328
0.5-0.6	11997
0.6-0.7	560
0.7-0.8	30
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	0.7725	NPC4910
Intermediate Similarity	0.7632	NPC329731
Intermediate Similarity	0.7487	NPC184933
Intermediate Similarity	0.7487	NPC59827
Intermediate Similarity	0.7423	NPC477526
Intermediate Similarity	0.7377	NPC472923
Intermediate Similarity	0.7374	NPC477527
Intermediate Similarity	0.7354	NPC475421
Intermediate Similarity	0.733	NPC167763
Intermediate Similarity	0.733	NPC470112
Intermediate Similarity	0.733	NPC470903
Intermediate Similarity	0.7254	NPC315542
Intermediate Similarity	0.7253	NPC319320
Intermediate Similarity	0.7253	NPC287757
Intermediate Similarity	0.7247	NPC324081
Intermediate Similarity	0.7243	NPC254700
Intermediate Similarity	0.7232	NPC189908
Intermediate Similarity	0.7206	NPC246303
Intermediate Similarity	0.7196	NPC164608
Intermediate Similarity	0.7165	NPC299806
Intermediate Similarity	0.7128	NPC196091
Intermediate Similarity	0.7112	NPC473502
Intermediate Similarity	0.7074	NPC315388
Intermediate Similarity	0.7056	NPC234069
Intermediate Similarity	0.7047	NPC32064
Intermediate Similarity	0.7041	NPC276120
Intermediate Similarity	0.7037	NPC471568
Intermediate Similarity	0.7037	NPC473693
Intermediate Similarity	0.702	NPC174122
Intermediate Similarity	0.702	NPC64140
Remote Similarity	0.6983	NPC16188
Remote Similarity	0.6927	NPC26108
Remote Similarity	0.6923	NPC233702
Remote Similarity	0.6904	NPC138083
Remote Similarity	0.6895	NPC186617
Remote Similarity	0.6885	NPC202198
Remote Similarity	0.6875	NPC137627
Remote Similarity	0.6854	NPC468984
Remote Similarity	0.6851	NPC9373
Remote Similarity	0.685	NPC29531
Remote Similarity	0.6839	NPC470392
Remote Similarity	0.6829	NPC123859
Remote Similarity	0.6825	NPC63931
Remote Similarity	0.6796	NPC128237
Remote Similarity	0.6796	NPC83790
Remote Similarity	0.6786	NPC153554
Remote Similarity	0.6765	NPC149962
Remote Similarity	0.6755	NPC475544
Remote Similarity	0.6753	NPC476227
Remote Similarity	0.6736	NPC89831
Remote Similarity	0.6733	NPC473407
Remote Similarity	0.6733	NPC473378
Remote Similarity	0.6732	NPC144314
Remote Similarity	0.673	NPC478005
Remote Similarity	0.6719	NPC469505
Remote Similarity	0.6716	NPC471563
Remote Similarity	0.6704	NPC476989
Remote Similarity	0.6702	NPC469479
Remote Similarity	0.6699	NPC50548
Remote Similarity	0.6685	NPC313694
Remote Similarity	0.6685	NPC242159
Remote Similarity	0.6685	NPC473491
Remote Similarity	0.6683	NPC283207
Remote Similarity	0.6667	NPC469243
Remote Similarity	0.6667	NPC317362
Remote Similarity	0.6667	NPC158277
Remote Similarity	0.6667	NPC318930
Remote Similarity	0.6648	NPC81026
Remote Similarity	0.6635	NPC242728
Remote Similarity	0.6632	NPC241794
Remote Similarity	0.6621	NPC478007
Remote Similarity	0.662	NPC293347
Remote Similarity	0.6615	NPC304074
Remote Similarity	0.6615	NPC306804
Remote Similarity	0.6615	NPC471771
Remote Similarity	0.6615	NPC290755
Remote Similarity	0.6615	NPC61004
Remote Similarity	0.6613	NPC262166
Remote Similarity	0.6605	NPC251036
Remote Similarity	0.6598	NPC475204
Remote Similarity	0.6598	NPC40234
Remote Similarity	0.6598	NPC475123
Remote Similarity	0.6593	NPC266741
Remote Similarity	0.6582	NPC317725
Remote Similarity	0.6582	NPC279871
Remote Similarity	0.6582	NPC471165
Remote Similarity	0.6582	NPC159767
Remote Similarity	0.6582	NPC155506
Remote Similarity	0.6582	NPC326407
Remote Similarity	0.658	NPC141957
Remote Similarity	0.658	NPC294516
Remote Similarity	0.658	NPC107938
Remote Similarity	0.6578	NPC39431
Remote Similarity	0.6576	NPC105717
Remote Similarity	0.6575	NPC83289
Remote Similarity	0.6575	NPC212850
Remote Similarity	0.6575	NPC189724
Remote Similarity	0.6562	NPC223207
Remote Similarity	0.6561	NPC478008
Remote Similarity	0.6561	NPC56635
Remote Similarity	0.6561	NPC212699
Remote Similarity	0.6561	NPC207675
Remote Similarity	0.6543	NPC473580
Remote Similarity	0.6542	NPC14877
Remote Similarity	0.6542	NPC475350
Remote Similarity	0.6542	NPC145178
Remote Similarity	0.6541	NPC13470
Remote Similarity	0.6541	NPC132771
Remote Similarity	0.6541	NPC283783
Remote Similarity	0.6528	NPC471396
Remote Similarity	0.6524	NPC5194
Remote Similarity	0.6524	NPC261934
Remote Similarity	0.6513	NPC276506
Remote Similarity	0.651	NPC67080
Remote Similarity	0.6509	NPC257511
Remote Similarity	0.65	NPC106606
Remote Similarity	0.6497	NPC136797
Remote Similarity	0.6497	NPC257390
Remote Similarity	0.6497	NPC473354
Remote Similarity	0.6495	NPC302597
Remote Similarity	0.6492	NPC476443
Remote Similarity	0.6492	NPC133817
Remote Similarity	0.6484	NPC161069
Remote Similarity	0.6482	NPC194671
Remote Similarity	0.6482	NPC269750
Remote Similarity	0.648	NPC230611
Remote Similarity	0.6477	NPC293164
Remote Similarity	0.6477	NPC478147
Remote Similarity	0.6477	NPC471394
Remote Similarity	0.6474	NPC326349
Remote Similarity	0.6474	NPC323336
Remote Similarity	0.6455	NPC476268
Remote Similarity	0.6452	NPC476444
Remote Similarity	0.6447	NPC248670
Remote Similarity	0.6447	NPC273755
Remote Similarity	0.6442	NPC477258
Remote Similarity	0.644	NPC244336
Remote Similarity	0.6436	NPC294951
Remote Similarity	0.6436	NPC471049
Remote Similarity	0.6436	NPC56685
Remote Similarity	0.6436	NPC471048
Remote Similarity	0.6436	NPC286551
Remote Similarity	0.6436	NPC471050
Remote Similarity	0.6432	NPC247298
Remote Similarity	0.6429	NPC274198
Remote Similarity	0.6429	NPC198254
Remote Similarity	0.6425	NPC328763
Remote Similarity	0.6418	NPC476321
Remote Similarity	0.6414	NPC473402
Remote Similarity	0.6413	NPC470846
Remote Similarity	0.641	NPC209463
Remote Similarity	0.641	NPC328649
Remote Similarity	0.6408	NPC470642
Remote Similarity	0.6408	NPC248822
Remote Similarity	0.6406	NPC326333
Remote Similarity	0.6404	NPC102760
Remote Similarity	0.6398	NPC476661
Remote Similarity	0.6396	NPC328494
Remote Similarity	0.6394	NPC477638
Remote Similarity	0.6394	NPC477632
Remote Similarity	0.6386	NPC471526
Remote Similarity	0.6385	NPC473460
Remote Similarity	0.6382	NPC196243
Remote Similarity	0.6382	NPC50016
Remote Similarity	0.6381	NPC477552
Remote Similarity	0.6381	NPC477550
Remote Similarity	0.6378	NPC280022
Remote Similarity	0.6377	NPC204970
Remote Similarity	0.6372	NPC79130
Remote Similarity	0.6369	NPC244866
Remote Similarity	0.6369	NPC274732
Remote Similarity	0.6368	NPC476662
Remote Similarity	0.6364	NPC475532
Remote Similarity	0.6364	NPC245974
Remote Similarity	0.6359	NPC163961
Remote Similarity	0.6359	NPC313375
Remote Similarity	0.6359	NPC71205
Remote Similarity	0.6359	NPC473305
Remote Similarity	0.6359	NPC209865
Remote Similarity	0.6359	NPC314725
Remote Similarity	0.6356	NPC475624
Remote Similarity	0.6355	NPC473422
Remote Similarity	0.6354	NPC109580
Remote Similarity	0.6351	NPC475609
Remote Similarity	0.6347	NPC326027
Remote Similarity	0.6345	NPC46009
Remote Similarity	0.6345	NPC474858
Remote Similarity	0.6344	NPC138775
Remote Similarity	0.6344	NPC145113
Remote Similarity	0.6343	NPC111088
Remote Similarity	0.6343	NPC205926
Remote Similarity	0.6341	NPC94862
Remote Similarity	0.6337	NPC329816
Remote Similarity	0.6337	NPC477637
Remote Similarity	0.6332	NPC165285
Remote Similarity	0.6331	NPC51345
Remote Similarity	0.633	NPC134621
Remote Similarity	0.633	NPC29577
Remote Similarity	0.6324	NPC209509
Remote Similarity	0.6324	NPC235194

Drug Structure

NPD6505 OpenBabel08211710072D 37 41 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 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 8.2372 2.2875 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 8.3937 1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2495 2.4439 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 6.2779 -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 7.5027 0.8458 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 6.7956 1.5529 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 26 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 17 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 6 0 0 0 20 24 1 1 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 21 27 2 3 0 0 0 21 29 1 0 0 0 0 22 28 1 0 0 0 0 22 30 2 0 0 0 0 23 28 1 0 0 0 0 23 35 1 6 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 29 36 1 0 0 0 0 32 37 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	494.15
ALogP	-0.3525
MLogP	3.33
XLogP	5.775
HDA	7
HBD	2
Rotatable Bonds	11
TPSA	141.8
RO5 Violation	1