N-cycloheptyl-6-methoxy-2-(4-(pyrrolidin-1-yl)piperidin-1-yl)quinazolin-4-amine

ID: ALA516936

Chembl Id: CHEMBL516936

PubChem CID: 44561333

Max Phase: Preclinical

Molecular Formula: C25H37N5O

Molecular Weight: 423.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCC3)c2c1

Standard InChI:  InChI=1S/C25H37N5O/c1-31-21-10-11-23-22(18-21)24(26-19-8-4-2-3-5-9-19)28-25(27-23)30-16-12-20(13-17-30)29-14-6-7-15-29/h10-11,18-20H,2-9,12-17H2,1H3,(H,26,27,28)

Standard InChI Key:  FSPOQBZJWMWXHN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA516936

   N-cycloheptyl-6-methoxy-2-(4-(pyrrolidin-1-yl)piperidin-1-yl)quinazolin-4-amine

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: 423.61

Molecular Weight (Monoisotopic): 423.2998

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 53.52

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.66

CX LogP: 4.80

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -1.13

References

1. Yokoyama K, Ishikawa N, Igarashi S, Kawano N, Hattori K, Miyazaki T, Ogino S, Matsumoto Y, Takeuchi M, Ohta M..  (2008)  Discovery of potent CCR4 antagonists: Synthesis and structure-activity relationship study of 2,4-diaminoquinazolines.,  16  (14): [PMID:18539035] [10.1016/j.bmc.2008.05.036]

Source

Source(1):

• Scientific Literature