2-Chloro-N-methyl-N-(1-methyl-1H-indol-5-yl)quinazolin-4-amine

ID: ALA4439731

Chembl Id: CHEMBL4439731

PubChem CID: 149339259

Max Phase: Preclinical

Molecular Formula: C18H15ClN4

Molecular Weight: 322.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1ccc2c(ccn2C)c1)c1nc(Cl)nc2ccccc12

Standard InChI:  InChI=1S/C18H15ClN4/c1-22-10-9-12-11-13(7-8-16(12)22)23(2)17-14-5-3-4-6-15(14)20-18(19)21-17/h3-11H,1-2H3

Standard InChI Key:  YDVXTXSJYULUSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439731

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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: 322.80

Molecular Weight (Monoisotopic): 322.0985

AlogP: 4.54

#Rotatable Bonds: 2

Polar Surface Area: 33.95

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.33

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.16

References

1. Khelifi I, Naret T, Hamze A, Bignon J, Levaique H, Garcia Alvarez MC, Dubois J, Provot O, Alami M..  (2019)  N,N-bis-heteroaryl methylamines: Potent anti-mitotic and highly cytotoxic agents.,  168  [PMID:30818177] [10.1016/j.ejmech.2019.02.038]

Source

Source(1):

• Scientific Literature