NPASS drugs

Drug Information

Drug ID:	NPD5476
Drug Name:
Molecular Formula:	C23H22F6N4O2
Canonical SMILES:	Oc1n[nH]c(n1)CN1CCC[C@@H]([C@@H]1c1ccccc1)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C23H22F6N4O2/c24-22(25,26)16-9-14(10-17(11-16)23(27,28)29)13-35-18-7-4-8-33(12-19-30-21(34)32-31-19)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H2,30,31,32,34)/t18-,20-/m0/s1
Standard InCHIKey:	ZUWHBRRBKKTMQO-ICSRJNTNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5476

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	291
0.1-0.2	1597
0.2-0.3	10126
0.3-0.4	11337
0.4-0.5	6330
0.5-0.6	1206
0.6-0.7	3
0.7-0.8	0
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
Remote Similarity	0.6199	NPC326232
Remote Similarity	0.6184	NPC160666
Remote Similarity	0.6021	NPC469975
Remote Similarity	0.5918	NPC73655
Remote Similarity	0.5885	NPC250178
Remote Similarity	0.5843	NPC52764
Remote Similarity	0.5833	NPC24777
Remote Similarity	0.583	NPC471603
Remote Similarity	0.5826	NPC103388
Remote Similarity	0.5822	NPC280638
Remote Similarity	0.5814	NPC101139
Remote Similarity	0.5785	NPC242923
Remote Similarity	0.5756	NPC211997
Remote Similarity	0.5749	NPC477891
Remote Similarity	0.5745	NPC168861
Remote Similarity	0.5722	NPC214988
Remote Similarity	0.572	NPC180504
Remote Similarity	0.5714	NPC32200
Remote Similarity	0.5707	NPC134586
Remote Similarity	0.5702	NPC228206
Remote Similarity	0.57	NPC476118
Remote Similarity	0.5693	NPC280022
Remote Similarity	0.5676	NPC267237
Remote Similarity	0.5667	NPC471614
Remote Similarity	0.5652	NPC119652
Remote Similarity	0.5652	NPC97526
Remote Similarity	0.565	NPC85651
Remote Similarity	0.565	NPC22014
Remote Similarity	0.565	NPC476465
Remote Similarity	0.5647	NPC65855
Remote Similarity	0.5647	NPC292758
Remote Similarity	0.5644	NPC233650
Remote Similarity	0.5641	NPC187145
Remote Similarity	0.5636	NPC21461
Remote Similarity	0.5634	NPC240130
Remote Similarity	0.5634	NPC61332
Remote Similarity	0.5625	NPC311658
Remote Similarity	0.5625	NPC247298
Remote Similarity	0.5619	NPC284678
Remote Similarity	0.5616	NPC317430
Remote Similarity	0.5616	NPC134858
Remote Similarity	0.5613	NPC94862
Remote Similarity	0.561	NPC208060
Remote Similarity	0.5609	NPC308906

Drug Structure

NPD5476 OpenBabel08211708292D 37 40 0 0 1 0 0 0 0 0999 V2000 4.1808 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.3364 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 3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 5.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6449 4.8364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 5.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8769 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 0.9704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 2.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 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 3.3147 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 1.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -1.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 8 33 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 1 0 0 0 19 30 2 0 0 0 0 19 31 1 0 0 0 0 20 15 1 1 0 0 0 20 33 1 0 0 0 0 21 30 1 0 0 0 0 21 32 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004436
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10097489
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.16
ALogP	0.5326
MLogP	2.67
XLogP	7.879
HDA	5
HBD	2
Rotatable Bonds	15
TPSA	74.27
RO5 Violation	1