NPASS drugs

Drug Information

Drug ID:	NPD7013
Drug Name:	Lecozotan
Molecular Formula:	C28H29N5O3
Canonical SMILES:	N#Cc1ccc(cc1)C(=O)N(c1ccccn1)C[C@H](N1CCN(CC1)c1cccc2c1OCCO2)C
Standard InCHI:	InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1
Standard InCHIKey:	NRPQELCNMADTOZ-OAQYLSRUSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7013

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	469
0.1-0.2	3902
0.2-0.3	8892
0.3-0.4	7188
0.4-0.5	7887
0.5-0.6	2101
0.6-0.7	447
0.7-0.8	4
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	0.7109	NPC56271
Intermediate Similarity	0.7031	NPC270515
Intermediate Similarity	0.7004	NPC471762
Intermediate Similarity	0.7004	NPC66777
Remote Similarity	0.696	NPC172222
Remote Similarity	0.696	NPC329631
Remote Similarity	0.6958	NPC236668
Remote Similarity	0.6929	NPC146976
Remote Similarity	0.6895	NPC257851
Remote Similarity	0.6885	NPC308906
Remote Similarity	0.6842	NPC132385
Remote Similarity	0.6832	NPC303374
Remote Similarity	0.6809	NPC75179
Remote Similarity	0.6802	NPC210434
Remote Similarity	0.6787	NPC470018
Remote Similarity	0.6786	NPC49547
Remote Similarity	0.6777	NPC264176
Remote Similarity	0.6774	NPC322482
Remote Similarity	0.677	NPC72905
Remote Similarity	0.6765	NPC16452
Remote Similarity	0.6765	NPC476581
Remote Similarity	0.6765	NPC36229
Remote Similarity	0.6763	NPC290689
Remote Similarity	0.6763	NPC470020
Remote Similarity	0.676	NPC157931
Remote Similarity	0.676	NPC74575
Remote Similarity	0.6757	NPC310618
Remote Similarity	0.6744	NPC316224
Remote Similarity	0.6734	NPC216612
Remote Similarity	0.6732	NPC253675
Remote Similarity	0.6722	NPC174758
Remote Similarity	0.6722	NPC174672
Remote Similarity	0.6706	NPC24019
Remote Similarity	0.6705	NPC124300
Remote Similarity	0.6695	NPC476578
Remote Similarity	0.6695	NPC476582
Remote Similarity	0.6695	NPC4071
Remote Similarity	0.668	NPC287208
Remote Similarity	0.668	NPC17565
Remote Similarity	0.668	NPC291609
Remote Similarity	0.6654	NPC137353
Remote Similarity	0.664	NPC65277
Remote Similarity	0.6639	NPC31930
Remote Similarity	0.6628	NPC471614
Remote Similarity	0.6628	NPC41501
Remote Similarity	0.6627	NPC187145
Remote Similarity	0.6625	NPC473422
Remote Similarity	0.6623	NPC118776
Remote Similarity	0.6615	NPC142385
Remote Similarity	0.6615	NPC472061
Remote Similarity	0.6612	NPC162530
Remote Similarity	0.6602	NPC119134
Remote Similarity	0.6602	NPC99891
Remote Similarity	0.6598	NPC242923
Remote Similarity	0.659	NPC208522
Remote Similarity	0.6589	NPC30540
Remote Similarity	0.6581	NPC133140
Remote Similarity	0.6581	NPC195268
Remote Similarity	0.6576	NPC470017
Remote Similarity	0.6575	NPC278525
Remote Similarity	0.6571	NPC202605
Remote Similarity	0.6571	NPC202768
Remote Similarity	0.6571	NPC296482
Remote Similarity	0.6571	NPC112206
Remote Similarity	0.6571	NPC53069
Remote Similarity	0.6562	NPC22481
Remote Similarity	0.6562	NPC96584
Remote Similarity	0.6562	NPC255800
Remote Similarity	0.6561	NPC186351
Remote Similarity	0.6559	NPC274982
Remote Similarity	0.6554	NPC53534
Remote Similarity	0.6553	NPC472066
Remote Similarity	0.6553	NPC472067
Remote Similarity	0.6553	NPC472031
Remote Similarity	0.655	NPC470022
Remote Similarity	0.6549	NPC260434
Remote Similarity	0.6546	NPC168209
Remote Similarity	0.6537	NPC90875
Remote Similarity	0.6535	NPC314954
Remote Similarity	0.6532	NPC473513
Remote Similarity	0.6532	NPC305984
Remote Similarity	0.6531	NPC152620
Remote Similarity	0.6525	NPC101350
Remote Similarity	0.6523	NPC233334
Remote Similarity	0.652	NPC472099
Remote Similarity	0.652	NPC128115
Remote Similarity	0.6517	NPC472435
Remote Similarity	0.6513	NPC127085
Remote Similarity	0.6512	NPC108342
Remote Similarity	0.6508	NPC122436
Remote Similarity	0.6506	NPC173080
Remote Similarity	0.6502	NPC313189
Remote Similarity	0.65	NPC470586
Remote Similarity	0.6498	NPC141053
Remote Similarity	0.6492	NPC152768
Remote Similarity	0.6492	NPC148183
Remote Similarity	0.6486	NPC182907
Remote Similarity	0.6486	NPC235685
Remote Similarity	0.6486	NPC184680
Remote Similarity	0.6486	NPC189903
Remote Similarity	0.6484	NPC201508
Remote Similarity	0.6484	NPC227824
Remote Similarity	0.6477	NPC472068
Remote Similarity	0.6477	NPC161801
Remote Similarity	0.6475	NPC82548
Remote Similarity	0.6473	NPC208898
Remote Similarity	0.6473	NPC34770
Remote Similarity	0.6468	NPC243633
Remote Similarity	0.6468	NPC175150
Remote Similarity	0.6468	NPC220851
Remote Similarity	0.6464	NPC472434
Remote Similarity	0.6463	NPC471532
Remote Similarity	0.6462	NPC470785
Remote Similarity	0.6459	NPC196718
Remote Similarity	0.6453	NPC110741
Remote Similarity	0.645	NPC166712
Remote Similarity	0.6447	NPC315634
Remote Similarity	0.6447	NPC88923
Remote Similarity	0.6447	NPC100734
Remote Similarity	0.6444	NPC472436
Remote Similarity	0.644	NPC314270
Remote Similarity	0.6437	NPC96405
Remote Similarity	0.6437	NPC171409
Remote Similarity	0.6429	NPC26543
Remote Similarity	0.6426	NPC477796
Remote Similarity	0.6426	NPC477795
Remote Similarity	0.6426	NPC477806
Remote Similarity	0.6426	NPC477805
Remote Similarity	0.6417	NPC123395
Remote Similarity	0.6417	NPC473449
Remote Similarity	0.6407	NPC258048
Remote Similarity	0.6406	NPC194740
Remote Similarity	0.64	NPC478010
Remote Similarity	0.64	NPC478009
Remote Similarity	0.64	NPC313327
Remote Similarity	0.6398	NPC166722
Remote Similarity	0.6398	NPC474183
Remote Similarity	0.6397	NPC146418
Remote Similarity	0.6395	NPC20249
Remote Similarity	0.6395	NPC469554
Remote Similarity	0.6395	NPC102593
Remote Similarity	0.639	NPC477019
Remote Similarity	0.6389	NPC54066
Remote Similarity	0.6384	NPC478006
Remote Similarity	0.6384	NPC284685
Remote Similarity	0.6382	NPC315499
Remote Similarity	0.6379	NPC473460
Remote Similarity	0.6377	NPC58209
Remote Similarity	0.6371	NPC472098
Remote Similarity	0.6367	NPC135549
Remote Similarity	0.6367	NPC243850
Remote Similarity	0.6364	NPC315467
Remote Similarity	0.6364	NPC15406
Remote Similarity	0.6364	NPC188400
Remote Similarity	0.6364	NPC17305
Remote Similarity	0.636	NPC111624
Remote Similarity	0.6357	NPC314882
Remote Similarity	0.6357	NPC217176
Remote Similarity	0.6356	NPC167860
Remote Similarity	0.6356	NPC123976
Remote Similarity	0.6353	NPC21638
Remote Similarity	0.635	NPC148889
Remote Similarity	0.635	NPC210296
Remote Similarity	0.6349	NPC315804
Remote Similarity	0.6349	NPC313804
Remote Similarity	0.6345	NPC250448
Remote Similarity	0.634	NPC124313
Remote Similarity	0.6337	NPC295898
Remote Similarity	0.6336	NPC470784
Remote Similarity	0.6335	NPC12100
Remote Similarity	0.6327	NPC309498
Remote Similarity	0.6326	NPC84164
Remote Similarity	0.6326	NPC207283
Remote Similarity	0.6322	NPC477549
Remote Similarity	0.6322	NPC295228
Remote Similarity	0.632	NPC237740
Remote Similarity	0.6318	NPC198401
Remote Similarity	0.6316	NPC469589
Remote Similarity	0.631	NPC303658
Remote Similarity	0.631	NPC131885
Remote Similarity	0.6308	NPC323752
Remote Similarity	0.6306	NPC203373
Remote Similarity	0.6306	NPC51854
Remote Similarity	0.6302	NPC208364
Remote Similarity	0.6302	NPC160100
Remote Similarity	0.63	NPC191489
Remote Similarity	0.6295	NPC471531
Remote Similarity	0.6293	NPC160666
Remote Similarity	0.629	NPC269367
Remote Similarity	0.6286	NPC285558
Remote Similarity	0.6286	NPC327592
Remote Similarity	0.6286	NPC329708
Remote Similarity	0.6286	NPC47059
Remote Similarity	0.6286	NPC210256
Remote Similarity	0.6286	NPC165349
Remote Similarity	0.6286	NPC118832
Remote Similarity	0.6286	NPC264166
Remote Similarity	0.6286	NPC274291
Remote Similarity	0.6285	NPC298436
Remote Similarity	0.6284	NPC39370

Drug Structure

NPD7013 OpenBabel08211711352D 36 40 0 0 1 0 0 0 0 0999 V2000 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 24 1 0 0 0 0 6 25 2 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 22 2 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 30 2 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 29 3 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 1 1 6 0 0 0 21 31 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 26 30 1 0 0 0 0 26 33 1 0 0 0 0 27 36 1 0 0 0 0 28 33 1 0 0 0 0 28 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002021
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	483.23
ALogP	-0.7998
MLogP	3.66
XLogP	3.939
HDA	6
HBD	0
Rotatable Bonds	8
TPSA	81.93
RO5 Violation	0