NPASS drugs

Drug Information

Drug ID:	NPD7179
Drug Name:	Serlopitant
Molecular Formula:	C29H28F7NO2
Canonical SMILES:	O=C1CCC(=C1)N1C[C@@H]2[C@@H](C1)[C@@H]([C@H](CC2)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
Standard InCHIKey:	FLNYCRJBCNNHRH-OIYLJQICSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7179

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	126
0.1-0.2	940
0.2-0.3	1886
0.3-0.4	6866
0.4-0.5	10341
0.5-0.6	10193
0.6-0.7	537
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	0.7203	NPC316896
Remote Similarity	0.6839	NPC281104
Remote Similarity	0.6807	NPC476443
Remote Similarity	0.6807	NPC133817
Remote Similarity	0.6803	NPC26285
Remote Similarity	0.671	NPC475598
Remote Similarity	0.671	NPC118099
Remote Similarity	0.671	NPC151706
Remote Similarity	0.671	NPC76785
Remote Similarity	0.671	NPC90194
Remote Similarity	0.671	NPC260045
Remote Similarity	0.671	NPC9687
Remote Similarity	0.671	NPC79465
Remote Similarity	0.671	NPC476102
Remote Similarity	0.671	NPC474811
Remote Similarity	0.671	NPC475318
Remote Similarity	0.671	NPC293377
Remote Similarity	0.671	NPC474855
Remote Similarity	0.671	NPC273907
Remote Similarity	0.671	NPC474787
Remote Similarity	0.671	NPC49577
Remote Similarity	0.6625	NPC473922
Remote Similarity	0.6618	NPC316797
Remote Similarity	0.66	NPC285394
Remote Similarity	0.6556	NPC477248
Remote Similarity	0.6556	NPC477249
Remote Similarity	0.6538	NPC472656
Remote Similarity	0.6516	NPC470278
Remote Similarity	0.6479	NPC292758
Remote Similarity	0.6479	NPC65855
Remote Similarity	0.6478	NPC153007
Remote Similarity	0.6458	NPC128368
Remote Similarity	0.6456	NPC11147
Remote Similarity	0.6453	NPC471396
Remote Similarity	0.6453	NPC472574
Remote Similarity	0.6452	NPC147561
Remote Similarity	0.6447	NPC472165
Remote Similarity	0.6446	NPC219162
Remote Similarity	0.6443	NPC232958
Remote Similarity	0.6443	NPC289432
Remote Similarity	0.6443	NPC988
Remote Similarity	0.6438	NPC239770
Remote Similarity	0.6437	NPC469915
Remote Similarity	0.6412	NPC57512
Remote Similarity	0.6407	NPC68967
Remote Similarity	0.6405	NPC275576
Remote Similarity	0.6402	NPC145304
Remote Similarity	0.6402	NPC473541
Remote Similarity	0.64	NPC144547
Remote Similarity	0.6398	NPC475651
Remote Similarity	0.6395	NPC475780
Remote Similarity	0.6389	NPC269340
Remote Similarity	0.6387	NPC283079
Remote Similarity	0.6382	NPC307139
Remote Similarity	0.6375	NPC475373
Remote Similarity	0.637	NPC474095
Remote Similarity	0.6369	NPC313663
Remote Similarity	0.6369	NPC118419
Remote Similarity	0.6364	NPC307640
Remote Similarity	0.6364	NPC473220
Remote Similarity	0.6364	NPC470753
Remote Similarity	0.6364	NPC169913
Remote Similarity	0.6364	NPC273837
Remote Similarity	0.6358	NPC84281
Remote Similarity	0.6358	NPC169485
Remote Similarity	0.6358	NPC253738
Remote Similarity	0.6358	NPC213126
Remote Similarity	0.6358	NPC475128
Remote Similarity	0.6358	NPC317474
Remote Similarity	0.6358	NPC291027
Remote Similarity	0.6358	NPC470925
Remote Similarity	0.6354	NPC115906
Remote Similarity	0.6343	NPC30171
Remote Similarity	0.6339	NPC214629
Remote Similarity	0.6337	NPC118804
Remote Similarity	0.6335	NPC150712
Remote Similarity	0.6333	NPC77000
Remote Similarity	0.6333	NPC473243
Remote Similarity	0.6333	NPC238861
Remote Similarity	0.6331	NPC114808
Remote Similarity	0.6329	NPC90693
Remote Similarity	0.6329	NPC325568
Remote Similarity	0.6329	NPC64897
Remote Similarity	0.6328	NPC474708
Remote Similarity	0.6325	NPC90844
Remote Similarity	0.6325	NPC95075
Remote Similarity	0.6325	NPC253883
Remote Similarity	0.6325	NPC242000
Remote Similarity	0.6322	NPC233650
Remote Similarity	0.6319	NPC322621
Remote Similarity	0.6316	NPC323443
Remote Similarity	0.6316	NPC180756
Remote Similarity	0.6316	NPC235460
Remote Similarity	0.6313	NPC321211
Remote Similarity	0.631	NPC223125
Remote Similarity	0.6307	NPC284842
Remote Similarity	0.6306	NPC42423
Remote Similarity	0.6299	NPC65310
Remote Similarity	0.6299	NPC470765
Remote Similarity	0.6296	NPC314682
Remote Similarity	0.6289	NPC203486
Remote Similarity	0.6289	NPC474608
Remote Similarity	0.6289	NPC329913
Remote Similarity	0.6289	NPC126516
Remote Similarity	0.6287	NPC470019
Remote Similarity	0.6287	NPC214239
Remote Similarity	0.6287	NPC130941
Remote Similarity	0.6287	NPC470274
Remote Similarity	0.6286	NPC134858
Remote Similarity	0.6286	NPC306669
Remote Similarity	0.628	NPC262216
Remote Similarity	0.628	NPC297322
Remote Similarity	0.6279	NPC315368
Remote Similarity	0.6275	NPC328267
Remote Similarity	0.6273	NPC183122
Remote Similarity	0.6273	NPC283375
Remote Similarity	0.6272	NPC326316
Remote Similarity	0.6272	NPC81733
Remote Similarity	0.6271	NPC475845
Remote Similarity	0.6259	NPC472164
Remote Similarity	0.6258	NPC5486
Remote Similarity	0.6258	NPC474915
Remote Similarity	0.6258	NPC213206
Remote Similarity	0.6258	NPC328750
Remote Similarity	0.6258	NPC188163
Remote Similarity	0.6257	NPC244112
Remote Similarity	0.6257	NPC93593
Remote Similarity	0.625	NPC158854
Remote Similarity	0.625	NPC17877
Remote Similarity	0.625	NPC472577
Remote Similarity	0.625	NPC471864
Remote Similarity	0.625	NPC291638
Remote Similarity	0.625	NPC211296
Remote Similarity	0.625	NPC66761
Remote Similarity	0.625	NPC195647
Remote Similarity	0.6243	NPC477080
Remote Similarity	0.6243	NPC476750
Remote Similarity	0.6242	NPC475578
Remote Similarity	0.6242	NPC84129
Remote Similarity	0.6242	NPC45794
Remote Similarity	0.6242	NPC260194
Remote Similarity	0.6235	NPC476580
Remote Similarity	0.6235	NPC210591
Remote Similarity	0.6235	NPC223124
Remote Similarity	0.6235	NPC475652
Remote Similarity	0.6235	NPC214550
Remote Similarity	0.623	NPC49184
Remote Similarity	0.6226	NPC132847
Remote Similarity	0.6225	NPC321133
Remote Similarity	0.6218	NPC103605
Remote Similarity	0.6218	NPC81092
Remote Similarity	0.6216	NPC135730
Remote Similarity	0.6215	NPC150879
Remote Similarity	0.6215	NPC57812
Remote Similarity	0.6215	NPC474324
Remote Similarity	0.6215	NPC210140
Remote Similarity	0.6209	NPC99723
Remote Similarity	0.6207	NPC313757
Remote Similarity	0.6207	NPC477559
Remote Similarity	0.6207	NPC266753
Remote Similarity	0.6207	NPC232924
Remote Similarity	0.6207	NPC306902
Remote Similarity	0.6207	NPC160298
Remote Similarity	0.6205	NPC130926
Remote Similarity	0.6203	NPC72915
Remote Similarity	0.62	NPC254233
Remote Similarity	0.6199	NPC217801
Remote Similarity	0.6196	NPC111586
Remote Similarity	0.6196	NPC48017
Remote Similarity	0.6196	NPC43241
Remote Similarity	0.6196	NPC473758
Remote Similarity	0.6196	NPC473112
Remote Similarity	0.6196	NPC147880
Remote Similarity	0.6196	NPC200592
Remote Similarity	0.6196	NPC211137
Remote Similarity	0.6196	NPC476094
Remote Similarity	0.6196	NPC473613
Remote Similarity	0.6196	NPC108852
Remote Similarity	0.6196	NPC473081
Remote Similarity	0.6196	NPC473085
Remote Similarity	0.6196	NPC4341
Remote Similarity	0.6196	NPC473109
Remote Similarity	0.6196	NPC261709
Remote Similarity	0.6196	NPC475400
Remote Similarity	0.6196	NPC473060
Remote Similarity	0.6196	NPC184747
Remote Similarity	0.6193	NPC231198
Remote Similarity	0.619	NPC7467
Remote Similarity	0.619	NPC475959
Remote Similarity	0.619	NPC307651
Remote Similarity	0.6188	NPC48929
Remote Similarity	0.6188	NPC310662
Remote Similarity	0.6188	NPC241704
Remote Similarity	0.6188	NPC35680
Remote Similarity	0.6184	NPC50872
Remote Similarity	0.618	NPC241055
Remote Similarity	0.618	NPC96901
Remote Similarity	0.6176	NPC85747
Remote Similarity	0.6176	NPC476579
Remote Similarity	0.6176	NPC8337

Drug Structure

NPD7179 OpenBabel08211711362D 39 43 0 0 1 0 0 0 0 0999 V2000 3.4641 -0.0000 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 0.0000 2.0000 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 -3.9927 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 0.5000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 2 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 -0.8660 1.5000 0.0000 C 0 0 2 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -3.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 17 2 0 0 0 0 3 6 2 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 5 22 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 26 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 37 1 0 0 0 0 16 1 1 1 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 18 4 1 1 0 0 0 18 25 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 37 1 0 0 0 0 24 38 2 0 0 0 0 25 15 1 6 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 6 0 0 0 27 17 1 1 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 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	555.20
ALogP	1.7707
MLogP	3.55
XLogP	8.594
HDA	3
HBD	0
Rotatable Bonds	15
TPSA	29.54
RO5 Violation	1