NPASS drugs

Drug Information

Drug ID:	NPD4011
Drug Name:
Molecular Formula:	C20H24ClN3O
Canonical SMILES:	Clc1cccc(c1)N1CCN(CC1)CCn1ccc2c1CCCC2=O
Standard InCHI:	InChI=1S/C20H24ClN3O/c21-16-3-1-4-17(15-16)23-12-9-22(10-13-23)11-14-24-8-7-18-19(24)5-2-6-20(18)25/h1,3-4,7-8,15H,2,5-6,9-14H2
Standard InCHIKey:	CQSQHUPRBBCQRE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4011

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	471
0.1-0.2	3984
0.2-0.3	11544
0.3-0.4	10821
0.4-0.5	1642
0.5-0.6	1415
0.6-0.7	898
0.7-0.8	113
0.8-0.85	2
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	0.8218	NPC469529
Intermediate Similarity	0.8136	NPC73994
Intermediate Similarity	0.7921	NPC83774
Intermediate Similarity	0.7919	NPC265100
Intermediate Similarity	0.7886	NPC70949
Intermediate Similarity	0.7833	NPC61011
Intermediate Similarity	0.7754	NPC326422
Intermediate Similarity	0.7727	NPC114637
Intermediate Similarity	0.7727	NPC56233
Intermediate Similarity	0.7722	NPC284775
Intermediate Similarity	0.7706	NPC313889
Intermediate Similarity	0.7705	NPC46895
Intermediate Similarity	0.7705	NPC477003
Intermediate Similarity	0.7692	NPC191415
Intermediate Similarity	0.7661	NPC70406
Intermediate Similarity	0.7661	NPC470679
Intermediate Similarity	0.7661	NPC217021
Intermediate Similarity	0.766	NPC304203
Intermediate Similarity	0.7657	NPC242116
Intermediate Similarity	0.7647	NPC476460
Intermediate Similarity	0.7616	NPC251391
Intermediate Similarity	0.7579	NPC128244
Intermediate Similarity	0.7577	NPC317701
Intermediate Similarity	0.7572	NPC229055
Intermediate Similarity	0.7543	NPC80681
Intermediate Similarity	0.7514	NPC478182
Intermediate Similarity	0.75	NPC473878
Intermediate Similarity	0.75	NPC474916
Intermediate Similarity	0.7485	NPC32002
Intermediate Similarity	0.7485	NPC315348
Intermediate Similarity	0.7473	NPC133003
Intermediate Similarity	0.7472	NPC42372
Intermediate Similarity	0.7471	NPC467188
Intermediate Similarity	0.7461	NPC81535
Intermediate Similarity	0.7459	NPC102755
Intermediate Similarity	0.7459	NPC252572
Intermediate Similarity	0.7448	NPC167710
Intermediate Similarity	0.7443	NPC293487
Intermediate Similarity	0.7443	NPC477591
Intermediate Similarity	0.7442	NPC123906
Intermediate Similarity	0.7432	NPC237188
Intermediate Similarity	0.7416	NPC271797
Intermediate Similarity	0.7416	NPC21174
Intermediate Similarity	0.7407	NPC324091
Intermediate Similarity	0.7405	NPC470677
Intermediate Similarity	0.7396	NPC472116
Intermediate Similarity	0.7384	NPC105811
Intermediate Similarity	0.736	NPC194881
Intermediate Similarity	0.7356	NPC472260
Intermediate Similarity	0.7344	NPC202812
Intermediate Similarity	0.7341	NPC102664
Intermediate Similarity	0.7337	NPC157583
Intermediate Similarity	0.7333	NPC121327
Intermediate Similarity	0.7333	NPC478183
Intermediate Similarity	0.733	NPC476464
Intermediate Similarity	0.733	NPC216550
Intermediate Similarity	0.7322	NPC293216
Intermediate Similarity	0.7318	NPC478184
Intermediate Similarity	0.7303	NPC100104
Intermediate Similarity	0.7303	NPC470680
Intermediate Similarity	0.7283	NPC100726
Intermediate Similarity	0.7278	NPC471574
Intermediate Similarity	0.7263	NPC478185
Intermediate Similarity	0.7262	NPC65408
Intermediate Similarity	0.7259	NPC143977
Intermediate Similarity	0.7249	NPC135601
Intermediate Similarity	0.7249	NPC17273
Intermediate Similarity	0.7249	NPC141612
Intermediate Similarity	0.7247	NPC474492
Intermediate Similarity	0.7234	NPC467063
Intermediate Similarity	0.7234	NPC21429
Intermediate Similarity	0.7204	NPC248462
Intermediate Similarity	0.7196	NPC99939
Intermediate Similarity	0.7196	NPC308931
Intermediate Similarity	0.7194	NPC477004
Intermediate Similarity	0.7194	NPC237414
Intermediate Similarity	0.7191	NPC477887
Intermediate Similarity	0.7189	NPC151635
Intermediate Similarity	0.7182	NPC233380
Intermediate Similarity	0.7181	NPC470205
Intermediate Similarity	0.7175	NPC209362
Intermediate Similarity	0.7158	NPC471943
Intermediate Similarity	0.7158	NPC32534
Intermediate Similarity	0.7151	NPC136002
Intermediate Similarity	0.7151	NPC234987
Intermediate Similarity	0.7143	NPC258480
Intermediate Similarity	0.7119	NPC281094
Intermediate Similarity	0.7102	NPC40070
Intermediate Similarity	0.7095	NPC213914
Intermediate Similarity	0.7092	NPC134657
Intermediate Similarity	0.7091	NPC471589
Intermediate Similarity	0.709	NPC159125
Intermediate Similarity	0.7088	NPC115232
Intermediate Similarity	0.7083	NPC255909
Intermediate Similarity	0.7074	NPC477042
Intermediate Similarity	0.7074	NPC15840
Intermediate Similarity	0.7065	NPC91895
Intermediate Similarity	0.7065	NPC116961
Intermediate Similarity	0.7062	NPC272458
Intermediate Similarity	0.7059	NPC314102
Intermediate Similarity	0.7059	NPC251722
Intermediate Similarity	0.7047	NPC154339
Intermediate Similarity	0.7043	NPC469938
Intermediate Similarity	0.7041	NPC79356
Intermediate Similarity	0.7041	NPC102592
Intermediate Similarity	0.7039	NPC74357
Intermediate Similarity	0.7037	NPC113626
Intermediate Similarity	0.7021	NPC12649
Intermediate Similarity	0.7016	NPC282103
Intermediate Similarity	0.7015	NPC472259
Intermediate Similarity	0.7015	NPC88115
Intermediate Similarity	0.7006	NPC471655
Intermediate Similarity	0.7005	NPC227582
Intermediate Similarity	0.7	NPC57398
Intermediate Similarity	0.7	NPC106757
Remote Similarity	0.6995	NPC103119
Remote Similarity	0.6984	NPC24864
Remote Similarity	0.6979	NPC66210
Remote Similarity	0.6978	NPC214106
Remote Similarity	0.6974	NPC47190
Remote Similarity	0.6963	NPC110158
Remote Similarity	0.6959	NPC471312
Remote Similarity	0.6959	NPC150259
Remote Similarity	0.6939	NPC267343
Remote Similarity	0.6935	NPC74413
Remote Similarity	0.6934	NPC229893
Remote Similarity	0.6931	NPC11126
Remote Similarity	0.6927	NPC476341
Remote Similarity	0.6923	NPC473763
Remote Similarity	0.6923	NPC117244
Remote Similarity	0.6912	NPC116555
Remote Similarity	0.6906	NPC129721
Remote Similarity	0.69	NPC252338
Remote Similarity	0.6898	NPC161861
Remote Similarity	0.6897	NPC238457
Remote Similarity	0.6897	NPC476454
Remote Similarity	0.6895	NPC88110
Remote Similarity	0.6893	NPC470111
Remote Similarity	0.6893	NPC72956
Remote Similarity	0.6891	NPC62749
Remote Similarity	0.689	NPC27041
Remote Similarity	0.689	NPC46358
Remote Similarity	0.6884	NPC34837
Remote Similarity	0.6878	NPC64436
Remote Similarity	0.6875	NPC228835
Remote Similarity	0.6875	NPC472119
Remote Similarity	0.686	NPC470702
Remote Similarity	0.686	NPC473218
Remote Similarity	0.686	NPC6865
Remote Similarity	0.686	NPC153980
Remote Similarity	0.686	NPC472288
Remote Similarity	0.6857	NPC20144
Remote Similarity	0.6856	NPC278434
Remote Similarity	0.6856	NPC472323
Remote Similarity	0.6848	NPC274981
Remote Similarity	0.6842	NPC55772
Remote Similarity	0.6839	NPC79062
Remote Similarity	0.6839	NPC472107
Remote Similarity	0.6839	NPC238499
Remote Similarity	0.6837	NPC138370
Remote Similarity	0.6836	NPC478186
Remote Similarity	0.6833	NPC200743
Remote Similarity	0.6833	NPC325903
Remote Similarity	0.6832	NPC260900
Remote Similarity	0.6827	NPC470703
Remote Similarity	0.6823	NPC117027
Remote Similarity	0.6823	NPC243058
Remote Similarity	0.6823	NPC143533
Remote Similarity	0.6814	NPC472064
Remote Similarity	0.6813	NPC76982
Remote Similarity	0.6806	NPC314919
Remote Similarity	0.6804	NPC478077
Remote Similarity	0.68	NPC149708
Remote Similarity	0.6791	NPC65080
Remote Similarity	0.6788	NPC203635
Remote Similarity	0.6786	NPC472112
Remote Similarity	0.6786	NPC313823
Remote Similarity	0.6784	NPC472293
Remote Similarity	0.6782	NPC471944
Remote Similarity	0.6782	NPC104483
Remote Similarity	0.6779	NPC471194
Remote Similarity	0.6779	NPC471193
Remote Similarity	0.6772	NPC139763
Remote Similarity	0.6769	NPC17059
Remote Similarity	0.6768	NPC48564
Remote Similarity	0.6768	NPC182570
Remote Similarity	0.6768	NPC269886
Remote Similarity	0.6768	NPC265605
Remote Similarity	0.6768	NPC472210
Remote Similarity	0.6768	NPC472295
Remote Similarity	0.6768	NPC247735
Remote Similarity	0.6768	NPC81802
Remote Similarity	0.6765	NPC256893
Remote Similarity	0.6762	NPC471192
Remote Similarity	0.6758	NPC51054
Remote Similarity	0.6755	NPC262338
Remote Similarity	0.6753	NPC295158
Remote Similarity	0.675	NPC473814
Remote Similarity	0.675	NPC106824
Remote Similarity	0.675	NPC78767

Drug Structure

NPD4011 OpenBabel08211704332D 25 28 0 0 0 0 0 0 0 0999 V2000 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -1.1230 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -2.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 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 -0.8660 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 0.0000 1.0000 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 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 Cl 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 -3.4641 0.0000 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 0.8601 -3.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 16 1 0 0 0 0 4 17 2 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000997
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9906770
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.16
ALogP	0.5921
MLogP	3.11
XLogP	2.897
HDA	4
HBD	0
Rotatable Bonds	5
TPSA	28.48
RO5 Violation	0