NPASS drugs

Drug Information

Drug ID:	NPD718
Drug Name:	Barbexaclone
Molecular Formula:	C12H12N2O3.C10H21N
Canonical SMILES:	CCC1(c2ccccc2)C(=NC(=O)N=C1O)O.CNC(CC1CCCCC1)C
Standard InCHI:	InChI=1S/C12H12N2O3.C10H21N/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-9(11-2)8-10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H2,13,14,15,16,17);9-11H,3-8H2,1-2H3
Standard InCHIKey:	MJCBWPMBFCUHBP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD718

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	164
0.1-0.2	19970
0.2-0.3	9289
0.3-0.4	1113
0.4-0.5	281
0.5-0.6	60
0.6-0.7	9
0.7-0.8	4
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	0.7907	NPC15231
Intermediate Similarity	0.7857	NPC167301
Intermediate Similarity	0.7619	NPC473035
Intermediate Similarity	0.7143	NPC203203
Remote Similarity	0.6667	NPC313882
Remote Similarity	0.65	NPC469970
Remote Similarity	0.6444	NPC326791
Remote Similarity	0.641	NPC8576
Remote Similarity	0.6364	NPC74599
Remote Similarity	0.6333	NPC53276
Remote Similarity	0.625	NPC270175
Remote Similarity	0.619	NPC320889
Remote Similarity	0.619	NPC271640
Remote Similarity	0.5957	NPC471440
Remote Similarity	0.5957	NPC471575
Remote Similarity	0.5952	NPC21157
Remote Similarity	0.5902	NPC472544
Remote Similarity	0.5854	NPC152949
Remote Similarity	0.5818	NPC243635
Remote Similarity	0.5818	NPC151004
Remote Similarity	0.5818	NPC228980
Remote Similarity	0.5745	NPC166030
Remote Similarity	0.5741	NPC110136
Remote Similarity	0.5714	NPC472828
Remote Similarity	0.5667	NPC21781
Remote Similarity	0.566	NPC193872
Remote Similarity	0.5652	NPC477002
Remote Similarity	0.5641	NPC27501
Remote Similarity	0.5641	NPC125872
Remote Similarity	0.5641	NPC83032
Remote Similarity	0.5641	NPC14312
Remote Similarity	0.56	NPC222078

Drug Structure

NPD718 OpenBabel08201723412D 31 32 0 0 1 0 0 0 0 0999 V2000 8.2350 -4.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 -3.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5300 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5300 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 -2.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 -1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 -2.8810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5954 -2.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 -1.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 -4.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2350 -1.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -4.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3593 -0.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	155.17
ALogP	-0.7205
MLogP	2.45
XLogP	3.509
HDA	1
HBD	1
Rotatable Bonds	5
TPSA	12.03
RO5 Violation	0