7-(3-(dimethylamino)propyl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine

ID: ALA4461224

Chembl Id: CHEMBL4461224

PubChem CID: 155528155

Max Phase: Preclinical

Molecular Formula: C26H43N7O

Molecular Weight: 469.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN(C)C

Standard InChI:  InChI=1S/C26H43N7O/c1-30(2)11-6-8-20-18-23-22(19-24(20)34-5)25(27-21-9-14-32(4)15-10-21)29-26(28-23)33-13-7-12-31(3)16-17-33/h18-19,21H,6-17H2,1-5H3,(H,27,28,29)

Standard InChI Key:  ONQXWOCNSKDACO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4461224

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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

Calculated Properties

Molecular Weight: 469.68

Molecular Weight (Monoisotopic): 469.3529

AlogP: 2.78

#Rotatable Bonds: 8

Polar Surface Area: 60.00

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.59

CX LogP: 2.73

CX LogD: -1.81

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.63

Np Likeness Score: -1.10

References

1. Leenders R, Zijlmans R, van Bree B, van de Sande M, Trivarelli F, Damen E, Wegert A, Müller D, Ehlert JE, Feger D, Heidemann-Dinger C, Kubbutat M, Schächtele C, Lenstra DC, Mecinović J, Müller G..  (2019)  Novel SAR for quinazoline inhibitors of EHMT1 and EHMT2.,  29  (17): [PMID:31350126] [10.1016/j.bmcl.2019.06.012]

Source

Source(1):

• Scientific Literature