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

ID: ALA5270018

Chembl Id: CHEMBL5270018

Max Phase: Preclinical

Molecular Formula: C23H22N8

Molecular Weight: 410.49

Names and Identifiers

Canonical SMILES:  Cc1nc2cc(Nc3nc(Nc4cc(C5CCC5)[nH]n4)c4ccccc4n3)ccc2[nH]1

Standard InChI:  InChI=1S/C23H22N8/c1-13-24-18-10-9-15(11-20(18)25-13)26-23-27-17-8-3-2-7-16(17)22(29-23)28-21-12-19(30-31-21)14-5-4-6-14/h2-3,7-12,14H,4-6H2,1H3,(H,24,25)(H3,26,27,28,29,30,31)

Standard InChI Key:  PSSCERKRMLZBSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270018

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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: 410.49

Molecular Weight (Monoisotopic): 410.1967

AlogP: 5.29

#Rotatable Bonds: 5

Polar Surface Area: 107.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.41

CX Basic pKa: 7.22

CX LogP: 4.95

CX LogD: 4.74

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -1.54

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