N2-(4-aminophenyl)-N4-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

ID: ALA5274568

Chembl Id: CHEMBL5274568

Max Phase: Preclinical

Molecular Formula: C20H19N7

Molecular Weight: 357.42

Names and Identifiers

Canonical SMILES:  Nc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1

Standard InChI:  InChI=1S/C20H19N7/c21-13-7-9-14(10-8-13)22-20-23-16-4-2-1-3-15(16)19(25-20)24-18-11-17(26-27-18)12-5-6-12/h1-4,7-12H,5-6,21H2,(H3,22,23,24,25,26,27)

Standard InChI Key:  CWKAMSLBSGZMJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274568

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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: 357.42

Molecular Weight (Monoisotopic): 357.1702

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 104.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.86

CX Basic pKa: 4.83

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.31

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