ID: ALA5276304

Max Phase: Preclinical

Molecular Formula: C24H27BrN6O2

Molecular Weight: 511.42

Representations

Canonical SMILES:  CN1CCN(CCC(=O)N2CCOc3c2ccc2ncnc(Nc4cccc(Br)c4)c32)CC1

Standard InChI:  InChI=1S/C24H27BrN6O2/c1-29-9-11-30(12-10-29)8-7-21(32)31-13-14-33-23-20(31)6-5-19-22(23)24(27-16-26-19)28-18-4-2-3-17(25)15-18/h2-6,15-16H,7-14H2,1H3,(H,26,27,28)

Standard InChI Key:  OYPZCDVPMAZHEB-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: 511.42

Molecular Weight (Monoisotopic): 510.1379

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.06

CX LogP: 2.98

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.50

References

1. Qin X, Liu P, Li Y, Hu L, Liao Y, Cao T, Yang L..  (2023)  Design, synthesis and biological evaluation of novel 3,4-dihydro-2H-[1,4]oxazino [2,3-f]quinazolin derivatives as EGFR-TKIs.,  80  [PMID:36509365] [10.1016/j.bmcl.2022.129104]

Source

Source(1):

• Scientific Literature