ID: ALA5208454

Max Phase: Preclinical

Molecular Formula: C19H15BrClN5O

Molecular Weight: 444.72

Representations

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

Standard InChI:  InChI=1S/C19H15BrClN5O/c20-15-9-22-16-3-2-12(7-13(15)16)26-19-14-8-11(25-18(27)5-6-21)1-4-17(14)23-10-24-19/h1-4,7-10,22H,5-6H2,(H,25,27)(H,23,24,26)

Standard InChI Key:  WTWFBKFNVCFROY-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: 444.72

Molecular Weight (Monoisotopic): 443.0148

AlogP: 5.18

#Rotatable Bonds: 5

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.90

CX Basic pKa: 3.98

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -1.29

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