ID: ALA1195245

Max Phase: Preclinical

Molecular Formula: C16H15N3O4

Molecular Weight: 313.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1

Standard InChI:  InChI=1S/C16H15N3O4/c1-22-14(20)10-4-8-13(9-5-10)23-15(21)11-2-6-12(7-3-11)19-16(17)18/h2-9H,1H3,(H4,17,18,19)

Standard InChI Key:  NIBWPUGZCXNNPC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 313.31

Molecular Weight (Monoisotopic): 313.1063

AlogP: 2.00

#Rotatable Bonds: 4

Polar Surface Area: 114.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.11

CX LogP: 2.61

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.34

Np Likeness Score: -0.45

References

1. Franco FM, Jones DE, Harris PK, Han Z, Wildman SA, Jarvis CM, Janetka JW..  (2015)  Structure-based discovery of small molecule hepsin and HGFA protease inhibitors: Evaluation of potency and selectivity derived from distinct binding pockets.,  23  (10): [PMID:25882520] [10.1016/j.bmc.2015.03.072]

2. Zhao J, Sun N, Gao Y, Lv D, Liu Y, Jiang Y, Dong G, Chen Q, Li W, Zhou Y, Zhu J, Sheng C, Lv J.  (2014)  Discovery of novel guanidinophenylpyrazole human acrosin inhibitors by molecular hybridization,  5  (10): [10.1039/C4MD00160E]

Source

Source(1):

• Scientific Literature