ID: ALA4588146

Max Phase: Preclinical

Molecular Formula: C19H18ClFN2O3

Molecular Weight: 376.82

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C19H18ClFN2O3/c20-15-8-4-7-14(10-15)18(25)23-17(9-13-5-2-1-3-6-13)19(26)22-12-16(24)11-21/h1-8,10,17H,9,11-12H2,(H,22,26)(H,23,25)/t17-/m0/s1

Standard InChI Key:  YGYHMALWSCPEGK-KRWDZBQOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 376.82

Molecular Weight (Monoisotopic): 376.0990

AlogP: 2.34

#Rotatable Bonds: 8

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa:

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.82

References

1. Qiu Z, Kuhn B, Aebi J, Lin X, Ding H, Zhou Z, Xu Z, Xu D, Han L, Liu C, Qiu H, Zhang Y, Haap W, Riemer C, Stahl M, Qin N, Shen HC, Tang G..  (2016)  Discovery of Fluoromethylketone-Based Peptidomimetics as Covalent ATG4B (Autophagin-1) Inhibitors.,  7  (8): [PMID:27563406] [10.1021/acsmedchemlett.6b00208]

Source

Source(1):

• Scientific Literature