NPASS drugs

Drug Information

Drug ID:	NPD3858
Drug Name:	RP-66055
Molecular Formula:	C20H20F4N4OS
Canonical SMILES:	Fc1ccc(cc1)N1CCN(CC1)CCn1c(=N)sc2c1ccc(c2)OC(F)(F)F
Standard InCHI:	InChI=1S/C20H20F4N4OS/c21-14-1-3-15(4-2-14)27-10-7-26(8-11-27)9-12-28-17-6-5-16(29-20(22,23)24)13-18(17)30-19(28)25/h1-6,13,25H,7-12H2
Standard InCHIKey:	XKZGYXSVVGGNFW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3858

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	470
0.1-0.2	9075
0.2-0.3	4429
0.3-0.4	11762
0.4-0.5	4478
0.5-0.6	663
0.6-0.7	13
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	0.6723	NPC315257
Remote Similarity	0.6277	NPC85482
Remote Similarity	0.6119	NPC198401
Remote Similarity	0.6062	NPC264782
Remote Similarity	0.6061	NPC206251
Remote Similarity	0.6061	NPC74382
Remote Similarity	0.6059	NPC473417
Remote Similarity	0.6043	NPC230942
Remote Similarity	0.6043	NPC315498
Remote Similarity	0.603	NPC224327
Remote Similarity	0.602	NPC79213
Remote Similarity	0.6	NPC168486
Remote Similarity	0.6	NPC222592
Remote Similarity	0.5989	NPC285635
Remote Similarity	0.598	NPC21425
Remote Similarity	0.592	NPC134079
Remote Similarity	0.5913	NPC316756
Remote Similarity	0.5897	NPC328877
Remote Similarity	0.5895	NPC24954
Remote Similarity	0.5895	NPC70172
Remote Similarity	0.5871	NPC188104
Remote Similarity	0.5866	NPC476462
Remote Similarity	0.5855	NPC471648
Remote Similarity	0.5838	NPC13397
Remote Similarity	0.582	NPC93653
Remote Similarity	0.5817	NPC25897
Remote Similarity	0.5801	NPC260601
Remote Similarity	0.5787	NPC476475
Remote Similarity	0.5776	NPC226914
Remote Similarity	0.5773	NPC258773
Remote Similarity	0.5765	NPC473432
Remote Similarity	0.5763	NPC237227
Remote Similarity	0.5758	NPC70092
Remote Similarity	0.5755	NPC261388
Remote Similarity	0.5754	NPC204156
Remote Similarity	0.5742	NPC329793
Remote Similarity	0.5714	NPC477186
Remote Similarity	0.569	NPC471321
Remote Similarity	0.569	NPC471306
Remote Similarity	0.5676	NPC321617
Remote Similarity	0.5657	NPC285941
Remote Similarity	0.5641	NPC476518
Remote Similarity	0.5632	NPC26850
Remote Similarity	0.5628	NPC476465
Remote Similarity	0.5622	NPC176127
Remote Similarity	0.5612	NPC121658
Remote Similarity	0.5612	NPC14651
Remote Similarity	0.561	NPC471593
Remote Similarity	0.5607	NPC472111
Remote Similarity	0.56	NPC287588

Drug Structure

NPD3858 OpenBabel08211704332D 31 34 0 0 0 0 0 0 0 0999 V2000 7.1449 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 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 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 1.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 6.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 1.1807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 2.1589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 0.5387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 2.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 2 0 0 0 0 2 4 2 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 30 1 0 0 0 0 19 25 2 0 0 0 0 19 28 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000141
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	440.13
ALogP	3.2926
MLogP	2.56
XLogP	5.56
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	68.1
RO5 Violation	1