NPASS drugs

Drug Information

Drug ID:	NPD1578
Drug Name:	SC-75416
Molecular Formula:	C15H14ClF3O3
Canonical SMILES:	OC(=O)C1=Cc2cc(Cl)c(cc2O[C@@H]1C(F)(F)F)C(C)(C)C
Standard InCHI:	InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m0/s1
Standard InCHIKey:	QGCKNIAMHUUUDI-LBPRGKRZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1578

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	254
0.1-0.2	1331
0.2-0.3	3057
0.3-0.4	7972
0.4-0.5	5795
0.5-0.6	6606
0.6-0.7	5815
0.7-0.8	59
0.8-0.85	1
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	0.8014	NPC66643
Intermediate Similarity	0.7692	NPC151237
Intermediate Similarity	0.7622	NPC14287
Intermediate Similarity	0.7533	NPC273984
Intermediate Similarity	0.7383	NPC81261
Intermediate Similarity	0.7361	NPC14177
Intermediate Similarity	0.731	NPC322569
Intermediate Similarity	0.7292	NPC98748
Intermediate Similarity	0.7273	NPC281169
Intermediate Similarity	0.7273	NPC161856
Intermediate Similarity	0.7273	NPC51087
Intermediate Similarity	0.7273	NPC291119
Intermediate Similarity	0.7251	NPC472032
Intermediate Similarity	0.7241	NPC193193
Intermediate Similarity	0.7241	NPC31314
Intermediate Similarity	0.7226	NPC115861
Intermediate Similarity	0.7225	NPC188618
Intermediate Similarity	0.7211	NPC27198
Intermediate Similarity	0.7208	NPC211164
Intermediate Similarity	0.7203	NPC33717
Intermediate Similarity	0.719	NPC329427
Intermediate Similarity	0.719	NPC317601
Intermediate Similarity	0.7184	NPC470422
Intermediate Similarity	0.7183	NPC41851
Intermediate Similarity	0.7162	NPC248786
Intermediate Similarity	0.716	NPC472157
Intermediate Similarity	0.7143	NPC2363
Intermediate Similarity	0.7133	NPC329272
Intermediate Similarity	0.7123	NPC474874
Intermediate Similarity	0.7105	NPC246991
Intermediate Similarity	0.7102	NPC45072
Intermediate Similarity	0.7095	NPC325301
Intermediate Similarity	0.7095	NPC99937
Intermediate Similarity	0.7086	NPC142087
Intermediate Similarity	0.7086	NPC95034
Intermediate Similarity	0.7083	NPC163398
Intermediate Similarity	0.7078	NPC470160
Intermediate Similarity	0.707	NPC131198
Intermediate Similarity	0.7063	NPC87563
Intermediate Similarity	0.7062	NPC28160
Intermediate Similarity	0.7059	NPC249425
Intermediate Similarity	0.7059	NPC298401
Intermediate Similarity	0.7055	NPC471449
Intermediate Similarity	0.7049	NPC221185
Intermediate Similarity	0.7042	NPC280760
Intermediate Similarity	0.7033	NPC470100
Intermediate Similarity	0.7029	NPC474857
Intermediate Similarity	0.7027	NPC476165
Intermediate Similarity	0.7025	NPC98395
Intermediate Similarity	0.7021	NPC141068
Intermediate Similarity	0.702	NPC8058
Intermediate Similarity	0.7018	NPC473696
Intermediate Similarity	0.7013	NPC193334
Intermediate Similarity	0.7012	NPC228012
Intermediate Similarity	0.7011	NPC247104
Intermediate Similarity	0.7	NPC265910
Intermediate Similarity	0.7	NPC147896
Intermediate Similarity	0.7	NPC93640
Intermediate Similarity	0.7	NPC91475
Intermediate Similarity	0.7	NPC20631
Remote Similarity	0.6993	NPC190212
Remote Similarity	0.6987	NPC27394
Remote Similarity	0.6981	NPC268691
Remote Similarity	0.698	NPC327070
Remote Similarity	0.698	NPC311219
Remote Similarity	0.698	NPC90577
Remote Similarity	0.698	NPC302211
Remote Similarity	0.6977	NPC470081
Remote Similarity	0.6971	NPC277865
Remote Similarity	0.6968	NPC139335
Remote Similarity	0.6968	NPC194277
Remote Similarity	0.6957	NPC220369
Remote Similarity	0.6954	NPC170749
Remote Similarity	0.6954	NPC4164
Remote Similarity	0.695	NPC149545
Remote Similarity	0.6949	NPC264922
Remote Similarity	0.694	NPC470099
Remote Similarity	0.6937	NPC138149
Remote Similarity	0.6937	NPC155552
Remote Similarity	0.6936	NPC173352
Remote Similarity	0.6936	NPC58653
Remote Similarity	0.6933	NPC320287
Remote Similarity	0.6928	NPC176590
Remote Similarity	0.6923	NPC163557
Remote Similarity	0.6923	NPC31849
Remote Similarity	0.6923	NPC26615
Remote Similarity	0.6923	NPC472623
Remote Similarity	0.6919	NPC474096
Remote Similarity	0.6919	NPC214901
Remote Similarity	0.6918	NPC183154
Remote Similarity	0.6918	NPC263754
Remote Similarity	0.6909	NPC146388
Remote Similarity	0.6906	NPC288760
Remote Similarity	0.6906	NPC227255
Remote Similarity	0.6903	NPC324488
Remote Similarity	0.6897	NPC474061
Remote Similarity	0.6897	NPC28669
Remote Similarity	0.6894	NPC149533
Remote Similarity	0.6894	NPC469564
Remote Similarity	0.6892	NPC328485
Remote Similarity	0.689	NPC60389
Remote Similarity	0.689	NPC11800
Remote Similarity	0.689	NPC206579
Remote Similarity	0.6887	NPC276962
Remote Similarity	0.6887	NPC474237
Remote Similarity	0.6887	NPC190086
Remote Similarity	0.6886	NPC39819
Remote Similarity	0.6885	NPC316091
Remote Similarity	0.6885	NPC313386
Remote Similarity	0.6883	NPC238309
Remote Similarity	0.6883	NPC473019
Remote Similarity	0.6883	NPC271832
Remote Similarity	0.6883	NPC59654
Remote Similarity	0.6882	NPC48822
Remote Similarity	0.6882	NPC472404
Remote Similarity	0.6879	NPC204353
Remote Similarity	0.6879	NPC326600
Remote Similarity	0.6879	NPC477210
Remote Similarity	0.6879	NPC50896
Remote Similarity	0.6875	NPC252901
Remote Similarity	0.6871	NPC89664
Remote Similarity	0.6871	NPC171023
Remote Similarity	0.6871	NPC274085
Remote Similarity	0.6871	NPC283616
Remote Similarity	0.6867	NPC477151
Remote Similarity	0.6867	NPC146014
Remote Similarity	0.6867	NPC46634
Remote Similarity	0.6867	NPC188997
Remote Similarity	0.6867	NPC132518
Remote Similarity	0.6863	NPC470841
Remote Similarity	0.6863	NPC473993
Remote Similarity	0.6863	NPC224774
Remote Similarity	0.6863	NPC71525
Remote Similarity	0.6863	NPC258567
Remote Similarity	0.6863	NPC181715
Remote Similarity	0.6863	NPC121740
Remote Similarity	0.6859	NPC51262
Remote Similarity	0.6854	NPC477568
Remote Similarity	0.6852	NPC329493
Remote Similarity	0.6848	NPC66991
Remote Similarity	0.6846	NPC307253
Remote Similarity	0.6846	NPC96423
Remote Similarity	0.6845	NPC271681
Remote Similarity	0.6842	NPC93219
Remote Similarity	0.6842	NPC131397
Remote Similarity	0.6842	NPC476254
Remote Similarity	0.6842	NPC244495
Remote Similarity	0.6839	NPC473271
Remote Similarity	0.6839	NPC2989
Remote Similarity	0.6835	NPC217914
Remote Similarity	0.6835	NPC298900
Remote Similarity	0.6833	NPC471801
Remote Similarity	0.6832	NPC472523
Remote Similarity	0.6832	NPC477537
Remote Similarity	0.6829	NPC469764
Remote Similarity	0.6825	NPC108744
Remote Similarity	0.6824	NPC313922
Remote Similarity	0.6824	NPC234956
Remote Similarity	0.6824	NPC472593
Remote Similarity	0.6821	NPC261992
Remote Similarity	0.6818	NPC185066
Remote Similarity	0.6818	NPC469453
Remote Similarity	0.6815	NPC472524
Remote Similarity	0.6815	NPC472591
Remote Similarity	0.6813	NPC86087
Remote Similarity	0.6813	NPC61590
Remote Similarity	0.6813	NPC151946
Remote Similarity	0.681	NPC469542
Remote Similarity	0.6807	NPC240253
Remote Similarity	0.6807	NPC240622
Remote Similarity	0.6807	NPC37139
Remote Similarity	0.6807	NPC471641
Remote Similarity	0.6807	NPC471642
Remote Similarity	0.6806	NPC199462
Remote Similarity	0.6805	NPC477691
Remote Similarity	0.6803	NPC240664
Remote Similarity	0.6803	NPC217423
Remote Similarity	0.68	NPC187868
Remote Similarity	0.68	NPC52247
Remote Similarity	0.6797	NPC474264
Remote Similarity	0.6797	NPC101894
Remote Similarity	0.6797	NPC234109
Remote Similarity	0.6797	NPC188327
Remote Similarity	0.6795	NPC7012
Remote Similarity	0.6795	NPC470831
Remote Similarity	0.6795	NPC214702
Remote Similarity	0.6795	NPC11173
Remote Similarity	0.6795	NPC301717
Remote Similarity	0.6795	NPC258073
Remote Similarity	0.6792	NPC26954
Remote Similarity	0.6792	NPC38099
Remote Similarity	0.6792	NPC194847
Remote Similarity	0.6792	NPC283331
Remote Similarity	0.6792	NPC21797
Remote Similarity	0.679	NPC67650
Remote Similarity	0.679	NPC1704
Remote Similarity	0.6788	NPC308799
Remote Similarity	0.6788	NPC286038
Remote Similarity	0.6788	NPC211565
Remote Similarity	0.6788	NPC469758

Drug Structure

NPD1578 OpenBabel08211701082D 23 24 0 0 1 0 0 0 0 0999 V2000 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 0.0000 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 -1.7321 2.0000 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 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 -2.5981 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 C 0 0 1 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 0.0000 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 -3.4641 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 F 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 1.7321 3.0000 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 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 1 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013424
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.06
ALogP	3.2265
MLogP	2.34
XLogP	5.256
HDA	2
HBD	1
Rotatable Bonds	11
TPSA	46.53
RO5 Violation	1