NPASS drugs

Drug Information

Drug ID:	NPD3037
Drug Name:	Irdabisant
Molecular Formula:	C18H23N3O2
Canonical SMILES:	C[C@@H]1CCCN1CCCOc1ccc(cc1)c1ccc(nn1)O
Standard InCHI:	InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1
Standard InCHIKey:	XUKROCVZGZNGSI-CQSZACIVSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3037

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	252
0.1-0.2	1560
0.2-0.3	9615
0.3-0.4	3083
0.4-0.5	9426
0.5-0.6	5594
0.6-0.7	1309
0.7-0.8	51
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	0.7943	NPC477888
Intermediate Similarity	0.7821	NPC283152
Intermediate Similarity	0.7579	NPC472193
Intermediate Similarity	0.7563	NPC469589
Intermediate Similarity	0.75	NPC472111
Intermediate Similarity	0.7487	NPC66083
Intermediate Similarity	0.7473	NPC288943
Intermediate Similarity	0.7429	NPC477889
Intermediate Similarity	0.7424	NPC475910
Intermediate Similarity	0.7419	NPC62069
Intermediate Similarity	0.7413	NPC471080
Intermediate Similarity	0.7413	NPC469592
Intermediate Similarity	0.7396	NPC194967
Intermediate Similarity	0.736	NPC177404
Intermediate Similarity	0.7292	NPC79293
Intermediate Similarity	0.7292	NPC279401
Intermediate Similarity	0.7268	NPC469594
Intermediate Similarity	0.725	NPC470931
Intermediate Similarity	0.7245	NPC329747
Intermediate Similarity	0.7222	NPC223427
Intermediate Similarity	0.7216	NPC26872
Intermediate Similarity	0.7196	NPC42591
Intermediate Similarity	0.7179	NPC243834
Intermediate Similarity	0.7179	NPC70956
Intermediate Similarity	0.7172	NPC475112
Intermediate Similarity	0.7172	NPC475085
Intermediate Similarity	0.7172	NPC291535
Intermediate Similarity	0.715	NPC474145
Intermediate Similarity	0.715	NPC475841
Intermediate Similarity	0.7143	NPC84478
Intermediate Similarity	0.7108	NPC264176
Intermediate Similarity	0.7098	NPC469390
Intermediate Similarity	0.7095	NPC26850
Intermediate Similarity	0.7071	NPC249040
Intermediate Similarity	0.7071	NPC329793
Intermediate Similarity	0.7068	NPC61350
Intermediate Similarity	0.7067	NPC193267
Intermediate Similarity	0.7067	NPC213530
Intermediate Similarity	0.7065	NPC476106
Intermediate Similarity	0.7048	NPC280272
Intermediate Similarity	0.7043	NPC312872
Intermediate Similarity	0.7024	NPC472098
Intermediate Similarity	0.7024	NPC112206
Intermediate Similarity	0.7024	NPC202605
Intermediate Similarity	0.7015	NPC329708
Intermediate Similarity	0.7015	NPC264166
Intermediate Similarity	0.7015	NPC274291
Intermediate Similarity	0.7015	NPC118832
Intermediate Similarity	0.7015	NPC47059
Intermediate Similarity	0.7015	NPC165349
Intermediate Similarity	0.7	NPC176127
Remote Similarity	0.699	NPC478074
Remote Similarity	0.6979	NPC204385
Remote Similarity	0.6974	NPC141915
Remote Similarity	0.6974	NPC280964
Remote Similarity	0.6974	NPC114335
Remote Similarity	0.697	NPC72211
Remote Similarity	0.6968	NPC211997
Remote Similarity	0.6959	NPC471593
Remote Similarity	0.6954	NPC251090
Remote Similarity	0.6946	NPC193777
Remote Similarity	0.6942	NPC48353
Remote Similarity	0.6939	NPC307963
Remote Similarity	0.6931	NPC72980
Remote Similarity	0.6931	NPC285558
Remote Similarity	0.6927	NPC11464
Remote Similarity	0.6915	NPC134586
Remote Similarity	0.6915	NPC295898
Remote Similarity	0.6915	NPC135887
Remote Similarity	0.6915	NPC199277
Remote Similarity	0.6908	NPC266931
Remote Similarity	0.69	NPC11017
Remote Similarity	0.6898	NPC471294
Remote Similarity	0.6897	NPC60553
Remote Similarity	0.6895	NPC222592
Remote Similarity	0.6895	NPC168486
Remote Similarity	0.6888	NPC133140
Remote Similarity	0.6888	NPC195268
Remote Similarity	0.6884	NPC476997
Remote Similarity	0.6881	NPC162484
Remote Similarity	0.6881	NPC475774
Remote Similarity	0.6879	NPC212850
Remote Similarity	0.6879	NPC189724
Remote Similarity	0.6879	NPC83289
Remote Similarity	0.6875	NPC320394
Remote Similarity	0.6872	NPC128115
Remote Similarity	0.6872	NPC174629
Remote Similarity	0.6869	NPC70259
Remote Similarity	0.6869	NPC473053
Remote Similarity	0.6868	NPC84508
Remote Similarity	0.6866	NPC232727
Remote Similarity	0.6863	NPC53344
Remote Similarity	0.686	NPC316981
Remote Similarity	0.6859	NPC206201
Remote Similarity	0.6857	NPC303658
Remote Similarity	0.6852	NPC476998
Remote Similarity	0.6852	NPC476996
Remote Similarity	0.6851	NPC10875
Remote Similarity	0.6851	NPC10730
Remote Similarity	0.6851	NPC315257
Remote Similarity	0.685	NPC18487
Remote Similarity	0.685	NPC476582
Remote Similarity	0.685	NPC4071
Remote Similarity	0.685	NPC476578
Remote Similarity	0.6848	NPC118511
Remote Similarity	0.6847	NPC36229
Remote Similarity	0.6847	NPC16452
Remote Similarity	0.6847	NPC476581
Remote Similarity	0.6845	NPC471304
Remote Similarity	0.684	NPC477532
Remote Similarity	0.6837	NPC92111
Remote Similarity	0.6836	NPC161292
Remote Similarity	0.6835	NPC180504
Remote Similarity	0.6834	NPC224928
Remote Similarity	0.6821	NPC110741
Remote Similarity	0.6818	NPC43787
Remote Similarity	0.6818	NPC205934
Remote Similarity	0.6816	NPC477019
Remote Similarity	0.681	NPC305984
Remote Similarity	0.6806	NPC476994
Remote Similarity	0.6802	NPC204970
Remote Similarity	0.6798	NPC469440
Remote Similarity	0.6796	NPC174758
Remote Similarity	0.6792	NPC472099
Remote Similarity	0.6786	NPC76748
Remote Similarity	0.6782	NPC314113
Remote Similarity	0.678	NPC185838
Remote Similarity	0.678	NPC313189
Remote Similarity	0.6779	NPC296482
Remote Similarity	0.6779	NPC202768
Remote Similarity	0.6779	NPC53069
Remote Similarity	0.6779	NPC203168
Remote Similarity	0.6777	NPC473822
Remote Similarity	0.6777	NPC473041
Remote Similarity	0.6776	NPC147091
Remote Similarity	0.6769	NPC46580
Remote Similarity	0.6768	NPC289786
Remote Similarity	0.6766	NPC287437
Remote Similarity	0.6763	NPC219664
Remote Similarity	0.6763	NPC290689
Remote Similarity	0.6762	NPC148183
Remote Similarity	0.6762	NPC152768
Remote Similarity	0.6759	NPC473185
Remote Similarity	0.6758	NPC255800
Remote Similarity	0.6758	NPC96584
Remote Similarity	0.6755	NPC158129
Remote Similarity	0.6751	NPC28510
Remote Similarity	0.675	NPC267928
Remote Similarity	0.6749	NPC66815
Remote Similarity	0.6748	NPC263835
Remote Similarity	0.6746	NPC316181
Remote Similarity	0.6746	NPC74562
Remote Similarity	0.6746	NPC151781
Remote Similarity	0.6743	NPC201508
Remote Similarity	0.6742	NPC245974
Remote Similarity	0.6735	NPC296527
Remote Similarity	0.6735	NPC477186
Remote Similarity	0.6734	NPC131017
Remote Similarity	0.6733	NPC234197
Remote Similarity	0.6733	NPC315957
Remote Similarity	0.6733	NPC176538
Remote Similarity	0.6723	NPC247298
Remote Similarity	0.672	NPC254700
Remote Similarity	0.672	NPC66573
Remote Similarity	0.672	NPC70172
Remote Similarity	0.6718	NPC194040
Remote Similarity	0.6717	NPC99666
Remote Similarity	0.6715	NPC209769
Remote Similarity	0.6714	NPC132642
Remote Similarity	0.6714	NPC477533
Remote Similarity	0.6712	NPC470784
Remote Similarity	0.6712	NPC474183
Remote Similarity	0.6704	NPC179825
Remote Similarity	0.6704	NPC476151
Remote Similarity	0.6704	NPC321505
Remote Similarity	0.6704	NPC191376
Remote Similarity	0.67	NPC31930
Remote Similarity	0.67	NPC267423
Remote Similarity	0.67	NPC476044
Remote Similarity	0.6698	NPC96321
Remote Similarity	0.6698	NPC173080
Remote Similarity	0.6697	NPC295228
Remote Similarity	0.6687	NPC43275
Remote Similarity	0.6685	NPC153769
Remote Similarity	0.6684	NPC469830
Remote Similarity	0.6684	NPC219963
Remote Similarity	0.6683	NPC164374
Remote Similarity	0.6683	NPC167860
Remote Similarity	0.6683	NPC128823
Remote Similarity	0.6683	NPC137929
Remote Similarity	0.6683	NPC123976
Remote Similarity	0.6682	NPC473105
Remote Similarity	0.6682	NPC310118
Remote Similarity	0.6682	NPC60621
Remote Similarity	0.6682	NPC330009
Remote Similarity	0.6682	NPC8022
Remote Similarity	0.6682	NPC470799
Remote Similarity	0.6667	NPC21638
Remote Similarity	0.6667	NPC246587
Remote Similarity	0.6667	NPC428

Drug Structure

NPD3037 OpenBabel08211702562D 24 26 0 0 1 0 0 0 0 0999 V2000 8.0497 -3.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 -6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 -5.3364 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 -3.0000 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 2.5981 -3.5000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -4.5933 0.0000 C 0 0 2 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 3.4641 -3.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 6.9282 -5.0000 0.0000 N 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 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 1 1 6 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001939
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25070031
ChEBI
CAS Number

Drug Properties

Molecular Weight	313.18
ALogP	-1.4295
MLogP	2.89
XLogP	3.553
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	58.48
RO5 Violation	0