N2-Hexyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

ID: ALA4086403

Chembl Id: CHEMBL4086403

PubChem CID: 137348638

Max Phase: Preclinical

Molecular Formula: C22H35N5O2

Molecular Weight: 401.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1

Standard InChI:  InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)

Standard InChI Key:  ZYNUWSFRZCRKSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4086403

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.56

Molecular Weight (Monoisotopic): 401.2791

AlogP: 4.15

#Rotatable Bonds: 10

Polar Surface Area: 71.54

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.77

CX LogP: 3.57

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.81

References

1. Xiong Y, Li F, Babault N, Dong A, Zeng H, Wu H, Chen X, Arrowsmith CH, Brown PJ, Liu J, Vedadi M, Jin J..  (2017)  Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.,  60  (5): [PMID:28135087] [10.1021/acs.jmedchem.6b01645]

Source

Source(1):

• Scientific Literature