NPASS drugs

Drug Information

Drug ID:	NPD3845
Drug Name:	CKD-712
Molecular Formula:	C20H19NO2
Canonical SMILES:	Oc1cc2CCN[C@H](c2cc1O)Cc1cccc2c1cccc2
Standard InCHI:	InChI=1S/C20H19NO2/c22-19-11-15-8-9-21-18(17(15)12-20(19)23)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,11-12,18,21-23H,8-10H2/t18-/m0/s1
Standard InCHIKey:	YGCQFKVNIBDJFW-SFHVURJKSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3845

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	211
0.1-0.2	1205
0.2-0.3	5243
0.3-0.4	7502
0.4-0.5	5967
0.5-0.6	8632
0.6-0.7	1689
0.7-0.8	328
0.8-0.85	96
0.85-0.9	13
0.9-0.95	1
0.95-1	3

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
High Similarity	0.9559	NPC211468
High Similarity	0.9559	NPC170170
High Similarity	0.9559	NPC219233
High Similarity	0.9489	NPC323123
High Similarity	0.8978	NPC300020
High Similarity	0.8978	NPC33338
High Similarity	0.8978	NPC302171
High Similarity	0.8784	NPC76213
High Similarity	0.8784	NPC277669
High Similarity	0.8766	NPC35627
High Similarity	0.8766	NPC476573
High Similarity	0.8766	NPC81247
High Similarity	0.8676	NPC318965
High Similarity	0.8649	NPC60538
High Similarity	0.8649	NPC207824
High Similarity	0.8543	NPC477564
High Similarity	0.8543	NPC2295
Intermediate Similarity	0.8491	NPC66341
Intermediate Similarity	0.8491	NPC477020
Intermediate Similarity	0.8491	NPC192135
Intermediate Similarity	0.8481	NPC69712
Intermediate Similarity	0.8481	NPC477562
Intermediate Similarity	0.8481	NPC26240
Intermediate Similarity	0.8389	NPC321505
Intermediate Similarity	0.8389	NPC179825
Intermediate Similarity	0.8389	NPC191376
Intermediate Similarity	0.8387	NPC166014
Intermediate Similarity	0.8387	NPC27410
Intermediate Similarity	0.8377	NPC79328
Intermediate Similarity	0.8333	NPC24233
Intermediate Similarity	0.8333	NPC246587
Intermediate Similarity	0.8333	NPC476571
Intermediate Similarity	0.8333	NPC135538
Intermediate Similarity	0.8333	NPC428
Intermediate Similarity	0.8333	NPC147390
Intermediate Similarity	0.8313	NPC475215
Intermediate Similarity	0.8313	NPC108434
Intermediate Similarity	0.8312	NPC203784
Intermediate Similarity	0.8312	NPC170503
Intermediate Similarity	0.8312	NPC126519
Intermediate Similarity	0.8311	NPC294249
Intermediate Similarity	0.8282	NPC474507
Intermediate Similarity	0.828	NPC1229
Intermediate Similarity	0.8272	NPC173416
Intermediate Similarity	0.8272	NPC148709
Intermediate Similarity	0.8272	NPC476577
Intermediate Similarity	0.8255	NPC185838
Intermediate Similarity	0.825	NPC152212
Intermediate Similarity	0.8228	NPC121275
Intermediate Similarity	0.8228	NPC284183
Intermediate Similarity	0.8228	NPC4138
Intermediate Similarity	0.8224	NPC151895
Intermediate Similarity	0.8224	NPC220858
Intermediate Similarity	0.8224	NPC192768
Intermediate Similarity	0.8224	NPC97221
Intermediate Similarity	0.8224	NPC88249
Intermediate Similarity	0.8194	NPC29647
Intermediate Similarity	0.8194	NPC186063
Intermediate Similarity	0.8182	NPC149379
Intermediate Similarity	0.8165	NPC324144
Intermediate Similarity	0.8158	NPC477565
Intermediate Similarity	0.8158	NPC103379
Intermediate Similarity	0.8133	NPC135772
Intermediate Similarity	0.8129	NPC193949
Intermediate Similarity	0.8129	NPC278799
Intermediate Similarity	0.8129	NPC249797
Intermediate Similarity	0.8129	NPC184026
Intermediate Similarity	0.8129	NPC189266
Intermediate Similarity	0.8129	NPC54379
Intermediate Similarity	0.8129	NPC276588
Intermediate Similarity	0.8129	NPC204828
Intermediate Similarity	0.8129	NPC110416
Intermediate Similarity	0.8129	NPC2413
Intermediate Similarity	0.8129	NPC295691
Intermediate Similarity	0.8129	NPC39701
Intermediate Similarity	0.8129	NPC5238
Intermediate Similarity	0.8129	NPC207757
Intermediate Similarity	0.8129	NPC172765
Intermediate Similarity	0.8129	NPC127674
Intermediate Similarity	0.8129	NPC469817
Intermediate Similarity	0.8125	NPC205421
Intermediate Similarity	0.8125	NPC145832
Intermediate Similarity	0.8125	NPC474931
Intermediate Similarity	0.8125	NPC117188
Intermediate Similarity	0.8125	NPC306555
Intermediate Similarity	0.8125	NPC81218
Intermediate Similarity	0.8125	NPC210140
Intermediate Similarity	0.8125	NPC158376
Intermediate Similarity	0.8125	NPC12053
Intermediate Similarity	0.8121	NPC312918
Intermediate Similarity	0.8121	NPC476574
Intermediate Similarity	0.8121	NPC477561
Intermediate Similarity	0.8121	NPC155442
Intermediate Similarity	0.8117	NPC26601
Intermediate Similarity	0.8113	NPC96603
Intermediate Similarity	0.8113	NPC13504
Intermediate Similarity	0.8113	NPC78222
Intermediate Similarity	0.8113	NPC196447
Intermediate Similarity	0.8113	NPC253043
Intermediate Similarity	0.8113	NPC212794
Intermediate Similarity	0.8113	NPC306843
Intermediate Similarity	0.8113	NPC136508
Intermediate Similarity	0.8113	NPC477563
Intermediate Similarity	0.8113	NPC209377
Intermediate Similarity	0.8101	NPC60186
Intermediate Similarity	0.8098	NPC477558
Intermediate Similarity	0.8063	NPC56887
Intermediate Similarity	0.8063	NPC193853
Intermediate Similarity	0.8063	NPC223077
Intermediate Similarity	0.8063	NPC195392
Intermediate Similarity	0.8026	NPC476151
Intermediate Similarity	0.8025	NPC109925
Intermediate Similarity	0.8	NPC134858
Intermediate Similarity	0.7956	NPC85276
Intermediate Similarity	0.795	NPC304659
Intermediate Similarity	0.795	NPC268503
Intermediate Similarity	0.795	NPC240841
Intermediate Similarity	0.795	NPC86144
Intermediate Similarity	0.795	NPC250846
Intermediate Similarity	0.795	NPC42549
Intermediate Similarity	0.795	NPC317272
Intermediate Similarity	0.795	NPC256012
Intermediate Similarity	0.7937	NPC233650
Intermediate Similarity	0.7937	NPC189470
Intermediate Similarity	0.7935	NPC326316
Intermediate Similarity	0.7935	NPC81733
Intermediate Similarity	0.7922	NPC219162
Intermediate Similarity	0.7922	NPC92541
Intermediate Similarity	0.7919	NPC314682
Intermediate Similarity	0.7914	NPC118274
Intermediate Similarity	0.7914	NPC168753
Intermediate Similarity	0.7905	NPC253429
Intermediate Similarity	0.7901	NPC298979
Intermediate Similarity	0.7882	NPC186546
Intermediate Similarity	0.7882	NPC476576
Intermediate Similarity	0.7867	NPC188163
Intermediate Similarity	0.7867	NPC328750
Intermediate Similarity	0.7867	NPC213206
Intermediate Similarity	0.7867	NPC474915
Intermediate Similarity	0.7866	NPC239775
Intermediate Similarity	0.7862	NPC111485
Intermediate Similarity	0.7847	NPC124802
Intermediate Similarity	0.7829	NPC125852
Intermediate Similarity	0.7826	NPC475393
Intermediate Similarity	0.7793	NPC259665
Intermediate Similarity	0.7793	NPC89769
Intermediate Similarity	0.7793	NPC126859
Intermediate Similarity	0.7792	NPC253883
Intermediate Similarity	0.7792	NPC144863
Intermediate Similarity	0.7792	NPC90844
Intermediate Similarity	0.7792	NPC95075
Intermediate Similarity	0.7791	NPC204947
Intermediate Similarity	0.7791	NPC150879
Intermediate Similarity	0.7785	NPC187022
Intermediate Similarity	0.7785	NPC80129
Intermediate Similarity	0.7784	NPC114364
Intermediate Similarity	0.7784	NPC320223
Intermediate Similarity	0.7778	NPC276944
Intermediate Similarity	0.7778	NPC232514
Intermediate Similarity	0.7778	NPC238530
Intermediate Similarity	0.7771	NPC199465
Intermediate Similarity	0.7771	NPC128560
Intermediate Similarity	0.7771	NPC229166
Intermediate Similarity	0.7771	NPC133011
Intermediate Similarity	0.7771	NPC82285
Intermediate Similarity	0.7763	NPC128019
Intermediate Similarity	0.7763	NPC136860
Intermediate Similarity	0.7763	NPC476567
Intermediate Similarity	0.7751	NPC476575
Intermediate Similarity	0.775	NPC221864
Intermediate Similarity	0.775	NPC7393
Intermediate Similarity	0.7748	NPC470925
Intermediate Similarity	0.7744	NPC477185
Intermediate Similarity	0.7742	NPC130941
Intermediate Similarity	0.7736	NPC147091
Intermediate Similarity	0.7733	NPC48490
Intermediate Similarity	0.7733	NPC11296
Intermediate Similarity	0.7733	NPC175890
Intermediate Similarity	0.7733	NPC274661
Intermediate Similarity	0.7733	NPC82457
Intermediate Similarity	0.773	NPC264850
Intermediate Similarity	0.773	NPC13916
Intermediate Similarity	0.7719	NPC57036
Intermediate Similarity	0.7718	NPC131204
Intermediate Similarity	0.7718	NPC301050
Intermediate Similarity	0.7711	NPC477187
Intermediate Similarity	0.7702	NPC235143
Intermediate Similarity	0.7702	NPC119649
Intermediate Similarity	0.7702	NPC205255
Intermediate Similarity	0.7702	NPC230956
Intermediate Similarity	0.7702	NPC271388
Intermediate Similarity	0.7701	NPC256124
Intermediate Similarity	0.7697	NPC6152
Intermediate Similarity	0.7688	NPC191132
Intermediate Similarity	0.7688	NPC60295
Intermediate Similarity	0.7688	NPC476572
Intermediate Similarity	0.7677	NPC51957
Intermediate Similarity	0.7677	NPC476144
Intermediate Similarity	0.7677	NPC16107
Intermediate Similarity	0.7677	NPC210437

Drug Structure

NPD3845 OpenBabel08211704332D 26 29 0 0 1 0 0 0 0 0999 V2000 6.0622 0.5000 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 3.5000 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 5.1962 3.0000 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 4.3301 0.5000 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 3.5000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 -0.0000 2.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 10 1 1 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000903
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	305.14
ALogP	-1.0618
MLogP	3.33
XLogP	6.04
HDA	1
HBD	3
Rotatable Bonds	4
TPSA	52.49
RO5 Violation	1