NPASS drugs

Drug Information

Drug ID:	NPD5484
Drug Name:	Carbenicillin Phenyl Sodium
Molecular Formula:	C23H22N2O6S.Na
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.[Na+]
Standard InCHI:	InChI=1S/C23H22N2O6S.Na/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);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1
Standard InCHIKey:	JXSBZDNBNJTHBJ-JPZUGYNPSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5484

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	175
0.1-0.2	898
0.2-0.3	3865
0.3-0.4	8902
0.4-0.5	5166
0.5-0.6	11324
0.6-0.7	525
0.7-0.8	35
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	0.7857	NPC4910
Intermediate Similarity	0.776	NPC329731
Intermediate Similarity	0.7634	NPC477526
Intermediate Similarity	0.7606	NPC184933
Intermediate Similarity	0.7606	NPC59827
Intermediate Similarity	0.75	NPC472923
Intermediate Similarity	0.7487	NPC477527
Intermediate Similarity	0.7473	NPC475421
Intermediate Similarity	0.7471	NPC287757
Intermediate Similarity	0.7471	NPC324081
Intermediate Similarity	0.7471	NPC319320
Intermediate Similarity	0.7459	NPC315542
Intermediate Similarity	0.7458	NPC254700
Intermediate Similarity	0.7456	NPC189908
Intermediate Similarity	0.7351	NPC167763
Intermediate Similarity	0.7351	NPC470903
Intermediate Similarity	0.7351	NPC470112
Intermediate Similarity	0.7333	NPC196091
Intermediate Similarity	0.7318	NPC473502
Intermediate Similarity	0.7278	NPC315388
Intermediate Similarity	0.7273	NPC299806
Intermediate Similarity	0.7262	NPC468984
Intermediate Similarity	0.7238	NPC473693
Intermediate Similarity	0.7238	NPC471568
Intermediate Similarity	0.7193	NPC16188
Intermediate Similarity	0.7126	NPC233702
Intermediate Similarity	0.712	NPC164608
Intermediate Similarity	0.712	NPC26108
Intermediate Similarity	0.7093	NPC128237
Intermediate Similarity	0.7093	NPC83790
Intermediate Similarity	0.7088	NPC186617
Intermediate Similarity	0.7065	NPC137627
Intermediate Similarity	0.7052	NPC9373
Intermediate Similarity	0.7048	NPC470392
Intermediate Similarity	0.7017	NPC63931
Remote Similarity	0.6989	NPC202198
Remote Similarity	0.6979	NPC234069
Remote Similarity	0.6968	NPC153554
Remote Similarity	0.6968	NPC32064
Remote Similarity	0.6965	NPC246303
Remote Similarity	0.6963	NPC276120
Remote Similarity	0.6954	NPC105717
Remote Similarity	0.6943	NPC174122
Remote Similarity	0.6943	NPC64140
Remote Similarity	0.6935	NPC317362
Remote Similarity	0.6935	NPC318930
Remote Similarity	0.6919	NPC89831
Remote Similarity	0.6914	NPC13470
Remote Similarity	0.6901	NPC476989
Remote Similarity	0.6882	NPC313694
Remote Similarity	0.6882	NPC242159
Remote Similarity	0.6875	NPC473491
Remote Similarity	0.686	NPC161069
Remote Similarity	0.6851	NPC469243
Remote Similarity	0.6851	NPC475544
Remote Similarity	0.6845	NPC476227
Remote Similarity	0.6845	NPC326407
Remote Similarity	0.6845	NPC317725
Remote Similarity	0.6839	NPC81026
Remote Similarity	0.6823	NPC138083
Remote Similarity	0.6821	NPC473378
Remote Similarity	0.6821	NPC473407
Remote Similarity	0.6818	NPC283783
Remote Similarity	0.6798	NPC286551
Remote Similarity	0.6793	NPC61004
Remote Similarity	0.6791	NPC306804
Remote Similarity	0.6782	NPC266741
Remote Similarity	0.6774	NPC40234
Remote Similarity	0.6774	NPC475123
Remote Similarity	0.6774	NPC475204
Remote Similarity	0.6769	NPC29531
Remote Similarity	0.6769	NPC283207
Remote Similarity	0.6763	NPC251036
Remote Similarity	0.6763	NPC212850
Remote Similarity	0.6763	NPC83289
Remote Similarity	0.6763	NPC189724
Remote Similarity	0.676	NPC39431
Remote Similarity	0.6757	NPC294516
Remote Similarity	0.6757	NPC107938
Remote Similarity	0.6755	NPC471165
Remote Similarity	0.6755	NPC279871
Remote Similarity	0.6755	NPC155506
Remote Similarity	0.6755	NPC159767
Remote Similarity	0.675	NPC123859
Remote Similarity	0.674	NPC56635
Remote Similarity	0.6739	NPC223207
Remote Similarity	0.6723	NPC132771
Remote Similarity	0.6722	NPC473580
Remote Similarity	0.6721	NPC241794
Remote Similarity	0.672	NPC469505
Remote Similarity	0.6705	NPC138775
Remote Similarity	0.6705	NPC145113
Remote Similarity	0.6704	NPC262166
Remote Similarity	0.6703	NPC471771
Remote Similarity	0.6703	NPC304074
Remote Similarity	0.6703	NPC290755
Remote Similarity	0.6703	NPC469479
Remote Similarity	0.6699	NPC14877
Remote Similarity	0.6699	NPC145178
Remote Similarity	0.6699	NPC475350
Remote Similarity	0.6686	NPC209509
Remote Similarity	0.6686	NPC322878
Remote Similarity	0.6686	NPC257390
Remote Similarity	0.6683	NPC149962
Remote Similarity	0.6667	NPC141957
Remote Similarity	0.6667	NPC158277
Remote Similarity	0.665	NPC144314
Remote Similarity	0.665	NPC478005
Remote Similarity	0.6649	NPC194671
Remote Similarity	0.6649	NPC269750
Remote Similarity	0.6649	NPC230611
Remote Similarity	0.6648	NPC212699
Remote Similarity	0.6648	NPC207675
Remote Similarity	0.6648	NPC323336
Remote Similarity	0.6648	NPC326349
Remote Similarity	0.6633	NPC471563
Remote Similarity	0.663	NPC476268
Remote Similarity	0.6617	NPC50548
Remote Similarity	0.6614	NPC248670
Remote Similarity	0.6614	NPC273755
Remote Similarity	0.6612	NPC244336
Remote Similarity	0.6611	NPC261934
Remote Similarity	0.6611	NPC5194
Remote Similarity	0.661	NPC225648
Remote Similarity	0.661	NPC247298
Remote Similarity	0.661	NPC329761
Remote Similarity	0.6609	NPC269398
Remote Similarity	0.6609	NPC263493
Remote Similarity	0.6598	NPC471050
Remote Similarity	0.6598	NPC471048
Remote Similarity	0.6598	NPC471049
Remote Similarity	0.6596	NPC198254
Remote Similarity	0.6596	NPC276506
Remote Similarity	0.6596	NPC274198
Remote Similarity	0.6591	NPC471680
Remote Similarity	0.659	NPC106606
Remote Similarity	0.6585	NPC257511
Remote Similarity	0.6583	NPC328763
Remote Similarity	0.6579	NPC473354
Remote Similarity	0.6579	NPC473402
Remote Similarity	0.6579	NPC136797
Remote Similarity	0.6578	NPC302597
Remote Similarity	0.6578	NPC328649
Remote Similarity	0.6568	NPC300315
Remote Similarity	0.6566	NPC248822
Remote Similarity	0.6556	NPC162104
Remote Similarity	0.6555	NPC326333
Remote Similarity	0.6552	NPC242728
Remote Similarity	0.655	NPC274732
Remote Similarity	0.6545	NPC50016
Remote Similarity	0.6543	NPC280022
Remote Similarity	0.6536	NPC245974
Remote Similarity	0.6535	NPC477552
Remote Similarity	0.6535	NPC477550
Remote Similarity	0.6532	NPC127741
Remote Similarity	0.6526	NPC475532
Remote Similarity	0.6522	NPC51345
Remote Similarity	0.6519	NPC56685
Remote Similarity	0.6517	NPC135121
Remote Similarity	0.6513	NPC294951
Remote Similarity	0.6509	NPC473322
Remote Similarity	0.6508	NPC46009
Remote Similarity	0.6497	NPC94862
Remote Similarity	0.6497	NPC5620
Remote Similarity	0.6495	NPC476321
Remote Similarity	0.6495	NPC477637
Remote Similarity	0.6494	NPC307682
Remote Similarity	0.6493	NPC326027
Remote Similarity	0.6492	NPC165285
Remote Similarity	0.6491	NPC2989
Remote Similarity	0.6489	NPC209463
Remote Similarity	0.648	NPC235194
Remote Similarity	0.6477	NPC45037
Remote Similarity	0.6471	NPC325651
Remote Similarity	0.6471	NPC477551
Remote Similarity	0.6471	NPC283079
Remote Similarity	0.6471	NPC478147
Remote Similarity	0.6468	NPC477638
Remote Similarity	0.6468	NPC477632
Remote Similarity	0.6462	NPC471526
Remote Similarity	0.6459	NPC293347
Remote Similarity	0.6458	NPC196243
Remote Similarity	0.6453	NPC244866
Remote Similarity	0.6453	NPC471953
Remote Similarity	0.6453	NPC323662
Remote Similarity	0.6448	NPC244509
Remote Similarity	0.6441	NPC476978
Remote Similarity	0.6437	NPC109580
Remote Similarity	0.6437	NPC138365
Remote Similarity	0.6432	NPC163961
Remote Similarity	0.6432	NPC473305
Remote Similarity	0.6432	NPC61332
Remote Similarity	0.6432	NPC240130
Remote Similarity	0.6429	NPC122590
Remote Similarity	0.6416	NPC169766
Remote Similarity	0.6416	NPC105541
Remote Similarity	0.6412	NPC296712
Remote Similarity	0.6404	NPC316008
Remote Similarity	0.6404	NPC201244
Remote Similarity	0.6404	NPC477217

Drug Structure

NPD5484 OpenBabel08211708292D 34 36 0 0 1 0 0 0 0 0999 V2000 3.5032 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 -7.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0059 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 -7.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 -7.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7471 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2988 -2.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -6.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7811 -4.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3328 -2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 -6.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0740 -3.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -5.0603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5032 -3.9049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1942 -1.9538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1763 -4.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -2.9049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2431 -1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 -4.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -4.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -2.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -3.3872 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7961 -4.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 -5.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 -3.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 -1.9538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 0.0492 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.7079 -3.2921 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 29 34 1 0 0 0 0 M CHG 2 26 -1 33 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	453.11
ALogP	-0.8671
MLogP	3
XLogP	4.9
HDA	7
HBD	1
Rotatable Bonds	11
TPSA	144.63
RO5 Violation	0