ID: ALA4543688

Max Phase: Preclinical

Molecular Formula: C23H24ClN5O3

Molecular Weight: 453.93

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)CC(Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C23H24ClN5O3/c24-17-5-1-3-16(11-17)20(12-21(30)31)29-23-26-13-19(14-27-23)32-10-8-18-7-6-15-4-2-9-25-22(15)28-18/h1,3,5-7,11,13-14,20H,2,4,8-10,12H2,(H,25,28)(H,30,31)(H,26,27,29)

Standard InChI Key:  PJHLFOBDSFTTTO-UHFFFAOYSA-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: 453.93

Molecular Weight (Monoisotopic): 453.1568

AlogP: 4.13

#Rotatable Bonds: 9

Polar Surface Area: 109.26

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.62

CX Basic pKa: 7.18

CX LogP: 1.36

CX LogD: 0.96

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.66

References

1. Anderson NA, Campos S, Butler S, Copley RCB, Duncan I, Harrison S, Le J, Maghames R, Pastor-Garcia A, Pritchard JM, Rowedder JE, Smith CE, Thomas J, Vitulli G, Macdonald SJF..  (2019)  Discovery of an Orally Bioavailable Pan αv Integrin Inhibitor for Idiopathic Pulmonary Fibrosis.,  62  (19): [PMID:31497959] [10.1021/acs.jmedchem.9b00962]

Source

Source(1):

• Scientific Literature