ID: ALA5177603

Max Phase: Preclinical

Molecular Formula: C29H31FN6O2

Molecular Weight: 514.61

Representations

Canonical SMILES:  CCCN(CCC)c1ncc2c(n1)CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2

Standard InChI:  InChI=1S/C29H31FN6O2/c1-3-12-35(13-4-2)29-31-17-20-18-36(14-11-25(20)32-29)28(38)23-15-19(9-10-24(23)30)16-26-21-7-5-6-8-22(21)27(37)34-33-26/h5-10,15,17H,3-4,11-14,16,18H2,1-2H3,(H,34,37)

Standard InChI Key:  LRWSEVGBTWOZDN-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: 514.61

Molecular Weight (Monoisotopic): 514.2493

AlogP: 4.27

#Rotatable Bonds: 8

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.96

CX Basic pKa: 2.61

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -1.71

References

1. Lin S, Zhang X, Yu Z, Huang X, Xu J, Liu Y, Wu L..  (2022)  Synthesis of novel dual target inhibitors of PARP and EGFR and their antitumor activities in triple negative breast cancers.,  61  [PMID:35393219] [10.1016/j.bmc.2022.116739]

Source

Source(1):

• Scientific Literature