NPASS drugs

Drug Information

Drug ID:	NPD6325
Drug Name:	acetyl CoA carboxylase inhibitors (antibacterial), Bayer
Molecular Formula:	C25H31N3O5
Canonical SMILES:	C/C=C/C=C/C(=N[C@H](c1ccccc1)CC(=N[C@H](C(=O)[C@@H]1C(=O)N=C([C@H]1C)O)C(C)C)O)O
Standard InCHI:	InChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1
Standard InCHIKey:	WMLLJSBRSSYYPT-PQUJRENYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6325

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	106
0.1-0.2	600
0.2-0.3	2267
0.3-0.4	9457
0.4-0.5	14368
0.5-0.6	3548
0.6-0.7	479
0.7-0.8	65
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	0.7667	NPC471317
Intermediate Similarity	0.7594	NPC472414
Intermediate Similarity	0.7556	NPC472413
Intermediate Similarity	0.7554	NPC208725
Intermediate Similarity	0.75	NPC188010
Intermediate Similarity	0.7481	NPC80150
Intermediate Similarity	0.7445	NPC183722
Intermediate Similarity	0.7444	NPC472415
Intermediate Similarity	0.7426	NPC71271
Intermediate Similarity	0.7426	NPC116057
Intermediate Similarity	0.7377	NPC202613
Intermediate Similarity	0.7357	NPC279045
Intermediate Similarity	0.7357	NPC113325
Intermediate Similarity	0.7348	NPC190663
Intermediate Similarity	0.7338	NPC328070
Intermediate Similarity	0.7323	NPC329011
Intermediate Similarity	0.7286	NPC228511
Intermediate Similarity	0.7266	NPC42423
Intermediate Similarity	0.7266	NPC474584
Intermediate Similarity	0.7239	NPC160493
Intermediate Similarity	0.7231	NPC197470
Intermediate Similarity	0.7218	NPC478014
Intermediate Similarity	0.7218	NPC478015
Intermediate Similarity	0.7218	NPC478016
Intermediate Similarity	0.72	NPC274089
Intermediate Similarity	0.72	NPC191215
Intermediate Similarity	0.72	NPC327481
Intermediate Similarity	0.7197	NPC310467
Intermediate Similarity	0.7179	NPC316108
Intermediate Similarity	0.7167	NPC25565
Intermediate Similarity	0.7154	NPC33742
Intermediate Similarity	0.7133	NPC473052
Intermediate Similarity	0.7133	NPC473055
Intermediate Similarity	0.7131	NPC12730
Intermediate Similarity	0.7122	NPC478147
Intermediate Similarity	0.7121	NPC254088
Intermediate Similarity	0.7121	NPC470545
Intermediate Similarity	0.7121	NPC169328
Intermediate Similarity	0.7107	NPC473501
Intermediate Similarity	0.7107	NPC475439
Intermediate Similarity	0.7094	NPC470877
Intermediate Similarity	0.709	NPC200964
Intermediate Similarity	0.7083	NPC322526
Intermediate Similarity	0.708	NPC47667
Intermediate Similarity	0.7077	NPC35850
Intermediate Similarity	0.7077	NPC276949
Intermediate Similarity	0.7068	NPC470546
Intermediate Similarity	0.7068	NPC314992
Intermediate Similarity	0.7063	NPC175870
Intermediate Similarity	0.7059	NPC6975
Intermediate Similarity	0.7045	NPC470544
Intermediate Similarity	0.704	NPC224610
Intermediate Similarity	0.704	NPC113326
Intermediate Similarity	0.704	NPC194390
Intermediate Similarity	0.704	NPC88267
Intermediate Similarity	0.7034	NPC121872
Intermediate Similarity	0.7034	NPC141139
Intermediate Similarity	0.7034	NPC471307
Intermediate Similarity	0.7034	NPC159178
Intermediate Similarity	0.7034	NPC74936
Intermediate Similarity	0.7034	NPC209764
Intermediate Similarity	0.7034	NPC78041
Intermediate Similarity	0.7029	NPC278097
Intermediate Similarity	0.7023	NPC471318
Intermediate Similarity	0.7007	NPC317758
Remote Similarity	0.6977	NPC319579
Remote Similarity	0.6966	NPC471201
Remote Similarity	0.696	NPC164859
Remote Similarity	0.6957	NPC101719
Remote Similarity	0.6957	NPC4974
Remote Similarity	0.6942	NPC161972
Remote Similarity	0.6942	NPC303045
Remote Similarity	0.694	NPC237420
Remote Similarity	0.6934	NPC35996
Remote Similarity	0.6929	NPC296712
Remote Similarity	0.6923	NPC473031
Remote Similarity	0.6918	NPC239770
Remote Similarity	0.6917	NPC2265
Remote Similarity	0.6912	NPC202521
Remote Similarity	0.6884	NPC222466
Remote Similarity	0.6871	NPC197682
Remote Similarity	0.6861	NPC252878
Remote Similarity	0.686	NPC471309
Remote Similarity	0.6846	NPC49565
Remote Similarity	0.6842	NPC235421
Remote Similarity	0.6838	NPC476990
Remote Similarity	0.6831	NPC255447
Remote Similarity	0.6828	NPC471265
Remote Similarity	0.6828	NPC471264
Remote Similarity	0.6812	NPC46427
Remote Similarity	0.6809	NPC111428
Remote Similarity	0.6809	NPC469666
Remote Similarity	0.6809	NPC473322
Remote Similarity	0.6809	NPC295478
Remote Similarity	0.6806	NPC248283
Remote Similarity	0.6806	NPC90693
Remote Similarity	0.6806	NPC64897
Remote Similarity	0.6803	NPC269398
Remote Similarity	0.6803	NPC263493
Remote Similarity	0.6803	NPC168113
Remote Similarity	0.68	NPC469457
Remote Similarity	0.6797	NPC45033
Remote Similarity	0.6791	NPC315276
Remote Similarity	0.6791	NPC239357
Remote Similarity	0.6791	NPC14672
Remote Similarity	0.6791	NPC285926
Remote Similarity	0.6788	NPC71684
Remote Similarity	0.6779	NPC313867
Remote Similarity	0.6779	NPC316008
Remote Similarity	0.6767	NPC470550
Remote Similarity	0.6765	NPC319950
Remote Similarity	0.6757	NPC316202
Remote Similarity	0.6755	NPC478039
Remote Similarity	0.6742	NPC273814
Remote Similarity	0.6739	NPC474862
Remote Similarity	0.6738	NPC319766
Remote Similarity	0.6736	NPC287401
Remote Similarity	0.6735	NPC153007
Remote Similarity	0.6735	NPC476259
Remote Similarity	0.6733	NPC314358
Remote Similarity	0.6733	NPC262216
Remote Similarity	0.6716	NPC317254
Remote Similarity	0.6714	NPC474926
Remote Similarity	0.6713	NPC130309
Remote Similarity	0.6711	NPC254798
Remote Similarity	0.6711	NPC315283
Remote Similarity	0.6711	NPC314388
Remote Similarity	0.6694	NPC226438
Remote Similarity	0.6694	NPC311242
Remote Similarity	0.6691	NPC175726
Remote Similarity	0.6691	NPC474082
Remote Similarity	0.6689	NPC16188
Remote Similarity	0.6688	NPC211525
Remote Similarity	0.6688	NPC56685
Remote Similarity	0.6688	NPC153694
Remote Similarity	0.6687	NPC52059
Remote Similarity	0.6687	NPC470069
Remote Similarity	0.6667	NPC209509
Remote Similarity	0.6667	NPC326966
Remote Similarity	0.6667	NPC58674
Remote Similarity	0.6667	NPC471680
Remote Similarity	0.6667	NPC98424
Remote Similarity	0.6667	NPC471447
Remote Similarity	0.6667	NPC476133
Remote Similarity	0.6667	NPC178662
Remote Similarity	0.6667	NPC314287
Remote Similarity	0.6667	NPC246913
Remote Similarity	0.6667	NPC470884
Remote Similarity	0.6667	NPC92784
Remote Similarity	0.6646	NPC278887
Remote Similarity	0.6644	NPC474855
Remote Similarity	0.6644	NPC111586
Remote Similarity	0.6644	NPC261709
Remote Similarity	0.6644	NPC118099
Remote Similarity	0.6644	NPC475598
Remote Similarity	0.6644	NPC273907
Remote Similarity	0.6644	NPC260045
Remote Similarity	0.6644	NPC474787
Remote Similarity	0.6644	NPC293377
Remote Similarity	0.6644	NPC79465
Remote Similarity	0.6644	NPC76785
Remote Similarity	0.6644	NPC90194
Remote Similarity	0.6644	NPC151706
Remote Similarity	0.6644	NPC9687
Remote Similarity	0.6644	NPC176226
Remote Similarity	0.6644	NPC475318
Remote Similarity	0.6644	NPC49577
Remote Similarity	0.6644	NPC108852
Remote Similarity	0.6644	NPC139326
Remote Similarity	0.6644	NPC474811
Remote Similarity	0.6644	NPC476102
Remote Similarity	0.6643	NPC200589
Remote Similarity	0.6643	NPC325651
Remote Similarity	0.6643	NPC300315
Remote Similarity	0.6643	NPC22746
Remote Similarity	0.6621	NPC244866
Remote Similarity	0.662	NPC199738
Remote Similarity	0.662	NPC210950
Remote Similarity	0.6619	NPC27581
Remote Similarity	0.66	NPC476978
Remote Similarity	0.6599	NPC109580
Remote Similarity	0.6597	NPC316746
Remote Similarity	0.6596	NPC477249
Remote Similarity	0.6596	NPC477248
Remote Similarity	0.6594	NPC45777
Remote Similarity	0.6594	NPC477061
Remote Similarity	0.6591	NPC474149
Remote Similarity	0.6589	NPC211551
Remote Similarity	0.6587	NPC39822
Remote Similarity	0.6579	NPC311658
Remote Similarity	0.6575	NPC477680
Remote Similarity	0.6569	NPC220698
Remote Similarity	0.6562	NPC476231
Remote Similarity	0.656	NPC33168
Remote Similarity	0.6558	NPC324081
Remote Similarity	0.6556	NPC322878
Remote Similarity	0.6556	NPC5620
Remote Similarity	0.6554	NPC313694
Remote Similarity	0.6554	NPC242159
Remote Similarity	0.6549	NPC477937

Drug Structure

NPD6325 OpenBabel08211709092D 36 37 0 0 1 0 0 0 0 0999 V2000 4.6962 -3.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 4.5388 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 3.8301 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8301 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0981 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3660 3.0388 0.0000 C 0 0 1 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 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 3.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -1.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 4.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 4 1 1 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 14 1 1 0 0 0 18 26 1 0 0 0 0 19 26 2 3 0 0 0 19 29 1 0 0 0 0 20 27 2 3 0 0 0 20 30 1 0 0 0 0 21 23 1 6 0 0 0 21 25 1 0 0 0 0 22 15 1 6 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 31 2 0 0 0 0 24 28 2 0 0 0 0 24 32 1 0 0 0 0 25 28 1 0 0 0 0 25 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000832
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	453.23
ALogP	0.4283
MLogP	3.33
XLogP	4.21
HDA	8
HBD	3
Rotatable Bonds	17
TPSA	131.91
RO5 Violation	0