ID: ALA2029438

Max Phase: Preclinical

Molecular Formula: C34H36N8O3

Molecular Weight: 604.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Standard InChI:  InChI=1S/C34H36N8O3/c1-4-31(43)36-26-11-8-12-28(19-26)42-32-25(23-41(34(42)44)22-24-9-6-5-7-10-24)21-35-33(38-32)37-29-14-13-27(20-30(29)45-3)40-17-15-39(2)16-18-40/h4-14,19-21H,1,15-18,22-23H2,2-3H3,(H,36,43)(H,35,37,38)

Standard InChI Key:  JARUUYXHPLGHLF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 604.72

Molecular Weight (Monoisotopic): 604.2910

AlogP: 5.38

#Rotatable Bonds: 9

Polar Surface Area: 106.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.65

CX Basic pKa: 7.84

CX LogP: 4.90

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: -1.39

References

1. Chang S, Zhang L, Xu S, Luo J, Lu X, Zhang Z, Xu T, Liu Y, Tu Z, Xu Y, Ren X, Geng M, Ding J, Pei D, Ding K..  (2012)  Design, synthesis, and biological evaluation of novel conformationally constrained inhibitors targeting epidermal growth factor receptor threonine⁷⁹⁰ → methionine⁷⁹⁰ mutant.,  55  (6): [PMID:22339342] [10.1021/jm201591k]

2. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature