NPASS drugs

Drug Information

Drug ID:	NPD4143
Drug Name:
Molecular Formula:	C20H27F3N6OS
Canonical SMILES:	Oc1ccnc(n1)SCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Standard InCHI:	InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)
Standard InCHIKey:	KXVAICSRMHXLJN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4143

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	795
0.1-0.2	22735
0.2-0.3	4309
0.3-0.4	1801
0.4-0.5	1116
0.5-0.6	127
0.6-0.7	7
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	0.6577	NPC27699
Remote Similarity	0.6387	NPC248627
Remote Similarity	0.6133	NPC75844
Remote Similarity	0.6124	NPC118135
Remote Similarity	0.6124	NPC314440
Remote Similarity	0.6118	NPC163105
Remote Similarity	0.6071	NPC472289
Remote Similarity	0.5909	NPC222061
Remote Similarity	0.5879	NPC248007
Remote Similarity	0.586	NPC329046
Remote Similarity	0.58	NPC476128
Remote Similarity	0.5784	NPC208751
Remote Similarity	0.5697	NPC139776
Remote Similarity	0.5677	NPC164664
Remote Similarity	0.5665	NPC321929
Remote Similarity	0.5648	NPC476688
Remote Similarity	0.5648	NPC476686
Remote Similarity	0.5648	NPC105758
Remote Similarity	0.5645	NPC120070
Remote Similarity	0.564	NPC57279
Remote Similarity	0.5625	NPC278874
Remote Similarity	0.5614	NPC104011
Remote Similarity	0.5611	NPC197068
Remote Similarity	0.5604	NPC136349

Drug Structure

NPD4143 OpenBabel08211704332D 32 34 0 0 0 0 0 0 0 0999 V2000 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 4.3301 -3.5000 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 5.1962 -3.0000 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 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -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 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 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 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 24 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 15 29 1 0 0 0 0 16 27 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 18 31 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC006109
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9916104
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.19
ALogP	2.5926
MLogP	2.45
XLogP	4.168
HDA	6
HBD	1
Rotatable Bonds	15
TPSA	103.57
RO5 Violation	0