N2-(2-amino-1H-1,3-benzodiazol-5-yl)-N4-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

ID: ALA5279228

Chembl Id: CHEMBL5279228

Max Phase: Preclinical

Molecular Formula: C22H21N9

Molecular Weight: 411.47

Names and Identifiers

Canonical SMILES:  Nc1nc2cc(Nc3nc(Nc4cc(C5CCC5)[nH]n4)c4ccccc4n3)ccc2[nH]1

Standard InChI:  InChI=1S/C22H21N9/c23-21-25-16-9-8-13(10-18(16)26-21)24-22-27-15-7-2-1-6-14(15)20(29-22)28-19-11-17(30-31-19)12-4-3-5-12/h1-2,6-12H,3-5H2,(H3,23,25,26)(H3,24,27,28,29,30,31)

Standard InChI Key:  IRHKEIHYXBFQBC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279228

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 411.47

Molecular Weight (Monoisotopic): 411.1920

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 133.22

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.39

CX Basic pKa: 9.02

CX LogP: 4.69

CX LogD: 3.46

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -1.29

References

1. Ye W, Fan C, Fu K, Wang X, Lin J, Nian S, Liu C, Zhou W..  (2022)  The SAR and action mechanisms of autophagy inhibitors that eliminate drug resistance.,  244  [PMID:36283182] [10.1016/j.ejmech.2022.114846]

Source

Source(1):

• Scientific Literature