NPASS drugs

Drug Information

Drug ID:	NPD2424
Drug Name:	SDZ-PCO-400
Molecular Formula:	C17H17NO4
Canonical SMILES:	O[C@H]1[C@H](OC2=CC(=O)CC2)c2cc(ccc2OC1(C)C)C#N
Standard InCHI:	InChI=1S/C17H17NO4/c1-17(2)16(20)15(21-12-5-4-11(19)8-12)13-7-10(9-18)3-6-14(13)22-17/h3,6-8,15-16,20H,4-5H2,1-2H3/t15-,16+/m1/s1
Standard InCHIKey:	WJBHHTPFTVKZCV-CVEARBPZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2424

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	160
0.1-0.2	875
0.2-0.3	1998
0.3-0.4	5447
0.4-0.5	8471
0.5-0.6	3037
0.6-0.7	8330
0.7-0.8	2553
0.8-0.85	19
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	0.8394	NPC473993
Intermediate Similarity	0.8207	NPC312881
Intermediate Similarity	0.8194	NPC155963
Intermediate Similarity	0.8151	NPC152771
Intermediate Similarity	0.8151	NPC287286
Intermediate Similarity	0.8151	NPC195357
Intermediate Similarity	0.8138	NPC151946
Intermediate Similarity	0.8069	NPC232246
Intermediate Similarity	0.8069	NPC153818
Intermediate Similarity	0.8056	NPC472525
Intermediate Similarity	0.8014	NPC59654
Intermediate Similarity	0.8014	NPC279573
Intermediate Similarity	0.8014	NPC211110
Intermediate Similarity	0.8	NPC224543
Intermediate Similarity	0.8	NPC26954
Intermediate Similarity	0.8	NPC188380
Intermediate Similarity	0.8	NPC38099
Intermediate Similarity	0.8	NPC78746
Intermediate Similarity	0.8	NPC212697
Intermediate Similarity	0.7986	NPC62366
Intermediate Similarity	0.7986	NPC180716
Intermediate Similarity	0.7986	NPC224475
Intermediate Similarity	0.7986	NPC213173
Intermediate Similarity	0.7973	NPC184053
Intermediate Similarity	0.7947	NPC474302
Intermediate Similarity	0.7945	NPC212124
Intermediate Similarity	0.7945	NPC225106
Intermediate Similarity	0.7945	NPC184861
Intermediate Similarity	0.7945	NPC294456
Intermediate Similarity	0.7945	NPC281014
Intermediate Similarity	0.7931	NPC33986
Intermediate Similarity	0.7908	NPC88886
Intermediate Similarity	0.7908	NPC104172
Intermediate Similarity	0.7902	NPC103799
Intermediate Similarity	0.7895	NPC91902
Intermediate Similarity	0.7895	NPC470670
Intermediate Similarity	0.7895	NPC47388
Intermediate Similarity	0.7895	NPC473133
Intermediate Similarity	0.7895	NPC14875
Intermediate Similarity	0.7887	NPC271832
Intermediate Similarity	0.7881	NPC474044
Intermediate Similarity	0.7877	NPC177281
Intermediate Similarity	0.7877	NPC55615
Intermediate Similarity	0.7877	NPC160727
Intermediate Similarity	0.7877	NPC128529
Intermediate Similarity	0.7877	NPC283019
Intermediate Similarity	0.7877	NPC476455
Intermediate Similarity	0.7877	NPC471630
Intermediate Similarity	0.7877	NPC149320
Intermediate Similarity	0.7872	NPC198798
Intermediate Similarity	0.7862	NPC47163
Intermediate Similarity	0.7862	NPC267412
Intermediate Similarity	0.7862	NPC166672
Intermediate Similarity	0.7862	NPC18804
Intermediate Similarity	0.7862	NPC50896
Intermediate Similarity	0.7862	NPC253574
Intermediate Similarity	0.7862	NPC307412
Intermediate Similarity	0.7862	NPC204353
Intermediate Similarity	0.7862	NPC195343
Intermediate Similarity	0.7862	NPC260265
Intermediate Similarity	0.7862	NPC124085
Intermediate Similarity	0.7862	NPC319859
Intermediate Similarity	0.7862	NPC100986
Intermediate Similarity	0.7862	NPC98179
Intermediate Similarity	0.7862	NPC55149
Intermediate Similarity	0.7862	NPC164269
Intermediate Similarity	0.7862	NPC127888
Intermediate Similarity	0.7862	NPC326600
Intermediate Similarity	0.7862	NPC84894
Intermediate Similarity	0.7862	NPC198381
Intermediate Similarity	0.7862	NPC74655
Intermediate Similarity	0.7862	NPC287182
Intermediate Similarity	0.7862	NPC117048
Intermediate Similarity	0.7842	NPC474130
Intermediate Similarity	0.7832	NPC475880
Intermediate Similarity	0.7829	NPC296377
Intermediate Similarity	0.7815	NPC85624
Intermediate Similarity	0.7815	NPC469701
Intermediate Similarity	0.7808	NPC86892
Intermediate Similarity	0.7808	NPC471909
Intermediate Similarity	0.7808	NPC472424
Intermediate Similarity	0.7808	NPC471625
Intermediate Similarity	0.7808	NPC281241
Intermediate Similarity	0.7806	NPC244577
Intermediate Similarity	0.7806	NPC471676
Intermediate Similarity	0.7806	NPC474772
Intermediate Similarity	0.7806	NPC472420
Intermediate Similarity	0.7806	NPC472422
Intermediate Similarity	0.7806	NPC471677
Intermediate Similarity	0.7806	NPC472636
Intermediate Similarity	0.7806	NPC263384
Intermediate Similarity	0.7806	NPC474744
Intermediate Similarity	0.7806	NPC472423
Intermediate Similarity	0.78	NPC474154
Intermediate Similarity	0.7793	NPC167111
Intermediate Similarity	0.7793	NPC31849
Intermediate Similarity	0.7793	NPC471910
Intermediate Similarity	0.7793	NPC207002
Intermediate Similarity	0.7793	NPC85435
Intermediate Similarity	0.7793	NPC133956
Intermediate Similarity	0.7793	NPC318400
Intermediate Similarity	0.7793	NPC296624
Intermediate Similarity	0.7793	NPC222036
Intermediate Similarity	0.7793	NPC7526
Intermediate Similarity	0.7792	NPC103116
Intermediate Similarity	0.7778	NPC29734
Intermediate Similarity	0.7778	NPC85773
Intermediate Similarity	0.7778	NPC169510
Intermediate Similarity	0.7778	NPC202494
Intermediate Similarity	0.7771	NPC477530
Intermediate Similarity	0.777	NPC46586
Intermediate Similarity	0.777	NPC475836
Intermediate Similarity	0.777	NPC204535
Intermediate Similarity	0.7762	NPC939
Intermediate Similarity	0.7756	NPC475790
Intermediate Similarity	0.7756	NPC473996
Intermediate Similarity	0.7755	NPC476420
Intermediate Similarity	0.7755	NPC3049
Intermediate Similarity	0.7755	NPC18189
Intermediate Similarity	0.7755	NPC87043
Intermediate Similarity	0.7755	NPC20829
Intermediate Similarity	0.7755	NPC283331
Intermediate Similarity	0.7755	NPC262585
Intermediate Similarity	0.7748	NPC130206
Intermediate Similarity	0.7742	NPC472421
Intermediate Similarity	0.774	NPC477210
Intermediate Similarity	0.7727	NPC10097
Intermediate Similarity	0.7724	NPC14248
Intermediate Similarity	0.7724	NPC2190
Intermediate Similarity	0.7712	NPC469700
Intermediate Similarity	0.7712	NPC471764
Intermediate Similarity	0.7712	NPC87950
Intermediate Similarity	0.7708	NPC113098
Intermediate Similarity	0.7707	NPC223701
Intermediate Similarity	0.7707	NPC472583
Intermediate Similarity	0.7707	NPC7989
Intermediate Similarity	0.7707	NPC469405
Intermediate Similarity	0.7703	NPC471068
Intermediate Similarity	0.7703	NPC471069
Intermediate Similarity	0.7703	NPC474687
Intermediate Similarity	0.7697	NPC18886
Intermediate Similarity	0.7692	NPC87224
Intermediate Similarity	0.7692	NPC471675
Intermediate Similarity	0.7692	NPC262039
Intermediate Similarity	0.7692	NPC319910
Intermediate Similarity	0.7692	NPC278476
Intermediate Similarity	0.7692	NPC474023
Intermediate Similarity	0.7692	NPC262038
Intermediate Similarity	0.7692	NPC254412
Intermediate Similarity	0.7692	NPC472580
Intermediate Similarity	0.7692	NPC274717
Intermediate Similarity	0.7692	NPC222572
Intermediate Similarity	0.7692	NPC474021
Intermediate Similarity	0.7681	NPC193193
Intermediate Similarity	0.7677	NPC307052
Intermediate Similarity	0.7677	NPC139966
Intermediate Similarity	0.7677	NPC472628
Intermediate Similarity	0.7671	NPC92805
Intermediate Similarity	0.7664	NPC283616
Intermediate Similarity	0.7662	NPC472627
Intermediate Similarity	0.7662	NPC472339
Intermediate Similarity	0.766	NPC276962
Intermediate Similarity	0.766	NPC190086
Intermediate Similarity	0.766	NPC147896
Intermediate Similarity	0.7658	NPC259710
Intermediate Similarity	0.7658	NPC304207
Intermediate Similarity	0.7658	NPC477958
Intermediate Similarity	0.7658	NPC207809
Intermediate Similarity	0.7658	NPC48579
Intermediate Similarity	0.7658	NPC217706
Intermediate Similarity	0.7655	NPC272650
Intermediate Similarity	0.7655	NPC474143
Intermediate Similarity	0.7655	NPC162801
Intermediate Similarity	0.7655	NPC267336
Intermediate Similarity	0.7655	NPC474246
Intermediate Similarity	0.7651	NPC471071
Intermediate Similarity	0.7651	NPC471072
Intermediate Similarity	0.7651	NPC471070
Intermediate Similarity	0.7647	NPC297788
Intermediate Similarity	0.7647	NPC124780
Intermediate Similarity	0.7647	NPC87486
Intermediate Similarity	0.7643	NPC171651
Intermediate Similarity	0.7643	NPC477957
Intermediate Similarity	0.7643	NPC35567
Intermediate Similarity	0.7643	NPC138288
Intermediate Similarity	0.7643	NPC210597
Intermediate Similarity	0.7643	NPC150123
Intermediate Similarity	0.7643	NPC285623
Intermediate Similarity	0.7643	NPC31627
Intermediate Similarity	0.7643	NPC476238
Intermediate Similarity	0.7643	NPC56232
Intermediate Similarity	0.7643	NPC327269
Intermediate Similarity	0.7643	NPC216035
Intermediate Similarity	0.7643	NPC161881
Intermediate Similarity	0.7643	NPC243171
Intermediate Similarity	0.7643	NPC256141
Intermediate Similarity	0.7643	NPC244583
Intermediate Similarity	0.7643	NPC217149
Intermediate Similarity	0.7643	NPC10807
Intermediate Similarity	0.7632	NPC284881

Drug Structure

NPD2424 OpenBabel08211702172D 23 25 0 0 1 0 0 0 0 0999 V2000 -0.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.0000 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 4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 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 4.3776 1.4067 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.6636 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 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 4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 0.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 18 3 0 0 0 0 11 19 2 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 6 0 0 0 16 17 1 0 0 0 0 16 20 1 1 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008604
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	299.12
ALogP	-0.2996
MLogP	2.78
XLogP	1.355
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	79.55
RO5 Violation	0