ID: ALA4566731

Max Phase: Preclinical

Molecular Formula: C24H22ClN7

Molecular Weight: 443.94

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(c1ccccc1)c1nc2cc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)ccc2[nH]1

Standard InChI:  InChI=1S/C24H22ClN7/c1-31(17-5-3-2-4-6-17)24-28-18-10-9-16(11-19(18)29-24)21-14-27-23-20(26-13-15-7-8-15)12-22(25)30-32(21)23/h2-6,9-12,14-15,26H,7-8,13H2,1H3,(H,28,29)

Standard InChI Key:  ABMALWVYBWLJDV-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: 443.94

Molecular Weight (Monoisotopic): 443.1625

AlogP: 5.52

#Rotatable Bonds: 6

Polar Surface Area: 74.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.53

CX Basic pKa: 6.40

CX LogP: 4.93

CX LogD: 4.89

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.16

References

1. Colombano G, Caldwell JJ, Matthews TP, Bhatia C, Joshi A, McHardy T, Mok NY, Newbatt Y, Pickard L, Strover J, Hedayat S, Walton MI, Myers SM, Jones AM, Saville H, McAndrew C, Burke R, Eccles SA, Davies FE, Bayliss R, Collins I..  (2019)  Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1α Kinase-Endoribonuclease.,  62  (5): [PMID:30779566] [10.1021/acs.jmedchem.8b01721]

Source

Source(1):

• Scientific Literature