ID: ALA5182567

Max Phase: Preclinical

Molecular Formula: C19H14BrN5O

Molecular Weight: 408.26

Representations

Canonical SMILES:  C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1

Standard InChI:  InChI=1S/C19H14BrN5O/c1-2-18(26)24-11-3-6-17-14(8-11)19(23-10-22-17)25-12-4-5-16-13(7-12)15(20)9-21-16/h2-10,21H,1H2,(H,24,26)(H,22,23,25)

Standard InChI Key:  ATUXFPJRTSKHFB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 408.26

Molecular Weight (Monoisotopic): 407.0382

AlogP: 4.74

#Rotatable Bonds: 4

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.98

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.98

References

1. Tang Q, Peng T, Hu J, Zhang T, Chen P, Chen D, Wang Y, Chen L, Tong L, Chen Y, Xie H, Liang G..  (2022)  Discovery of N-(3-bromo-1H-indol-5-yl)-quinazolin-4-amine as an effective molecular skeleton to develop reversible/irreversible pan-HER inhibitors.,  233  [PMID:35259690] [10.1016/j.ejmech.2022.114249]

Source

Source(1):

• Scientific Literature