NPASS drugs

Drug Information

Drug ID:	NPD1836
Drug Name:	AR-2474
Molecular Formula:	C15H8ClF7N2O
Canonical SMILES:	OC(=Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1cc(F)cc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C15H8ClF7N2O/c16-12-2-1-9(6-11(12)15(21,22)23)24-13(26)25-10-4-7(14(18,19)20)3-8(17)5-10/h1-6H,(H2,24,25,26)
Standard InCHIKey:	AAOZGQKYSQDUMA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1836

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	391
0.1-0.2	7628
0.2-0.3	12526
0.3-0.4	7547
0.4-0.5	2345
0.5-0.6	430
0.6-0.7	21
0.7-0.8	2
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	0.7121	NPC125416
Intermediate Similarity	0.704	NPC474430
Remote Similarity	0.6788	NPC317564
Remote Similarity	0.6748	NPC108339
Remote Similarity	0.6642	NPC314141
Remote Similarity	0.6565	NPC434
Remote Similarity	0.6565	NPC79618
Remote Similarity	0.6515	NPC302790
Remote Similarity	0.6443	NPC325599
Remote Similarity	0.6423	NPC288232
Remote Similarity	0.6419	NPC313352
Remote Similarity	0.6417	NPC229477
Remote Similarity	0.632	NPC108800
Remote Similarity	0.6299	NPC471319
Remote Similarity	0.6299	NPC471320
Remote Similarity	0.629	NPC78154
Remote Similarity	0.629	NPC191444
Remote Similarity	0.6233	NPC469949
Remote Similarity	0.621	NPC176858
Remote Similarity	0.6183	NPC291610
Remote Similarity	0.6148	NPC164802
Remote Similarity	0.608	NPC173991
Remote Similarity	0.6065	NPC2823
Remote Similarity	0.5984	NPC134825
Remote Similarity	0.596	NPC476689
Remote Similarity	0.596	NPC476687
Remote Similarity	0.596	NPC476685
Remote Similarity	0.5959	NPC328683
Remote Similarity	0.5959	NPC283130
Remote Similarity	0.5954	NPC317642
Remote Similarity	0.5929	NPC187036
Remote Similarity	0.5929	NPC296163
Remote Similarity	0.5926	NPC313810
Remote Similarity	0.592	NPC262295
Remote Similarity	0.5912	NPC77294
Remote Similarity	0.589	NPC268534
Remote Similarity	0.5874	NPC313449
Remote Similarity	0.5873	NPC111233
Remote Similarity	0.5873	NPC30445
Remote Similarity	0.5867	NPC328590
Remote Similarity	0.5844	NPC300299
Remote Similarity	0.5827	NPC240134
Remote Similarity	0.5822	NPC475915
Remote Similarity	0.582	NPC307456
Remote Similarity	0.5811	NPC192533
Remote Similarity	0.58	NPC476950
Remote Similarity	0.5775	NPC205652
Remote Similarity	0.5764	NPC192209
Remote Similarity	0.5762	NPC209389
Remote Similarity	0.5753	NPC179605
Remote Similarity	0.5753	NPC279385
Remote Similarity	0.5733	NPC252794
Remote Similarity	0.5732	NPC83214
Remote Similarity	0.5726	NPC15839
Remote Similarity	0.5725	NPC37584
Remote Similarity	0.5724	NPC473417
Remote Similarity	0.5724	NPC226662
Remote Similarity	0.5714	NPC103292
Remote Similarity	0.5714	NPC471322
Remote Similarity	0.5696	NPC207554
Remote Similarity	0.5695	NPC250361
Remote Similarity	0.5695	NPC145754
Remote Similarity	0.5694	NPC147957
Remote Similarity	0.5689	NPC476464
Remote Similarity	0.5687	NPC476454
Remote Similarity	0.5685	NPC226143
Remote Similarity	0.568	NPC169016
Remote Similarity	0.5672	NPC323726
Remote Similarity	0.5669	NPC287358
Remote Similarity	0.5664	NPC470550
Remote Similarity	0.5663	NPC295021
Remote Similarity	0.5662	NPC471310
Remote Similarity	0.5662	NPC178681
Remote Similarity	0.566	NPC315348
Remote Similarity	0.566	NPC32002
Remote Similarity	0.5659	NPC92689
Remote Similarity	0.5649	NPC282398
Remote Similarity	0.5649	NPC469330
Remote Similarity	0.5638	NPC41174
Remote Similarity	0.5633	NPC125746
Remote Similarity	0.5621	NPC473762
Remote Similarity	0.562	NPC328877
Remote Similarity	0.5616	NPC320656
Remote Similarity	0.561	NPC114209

Drug Structure

NPD1836 OpenBabel08211701082D 28 29 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 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 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 4.3301 -1.5000 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -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 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 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 3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 24 2 3 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008869
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.02
ALogP	3.3457
MLogP	1.9
XLogP	7.146
HDA	3
HBD	2
Rotatable Bonds	14
TPSA	44.62
RO5 Violation	1