ID: ALA4443483

Max Phase: Preclinical

Molecular Formula: C38H35F3N6O4

Molecular Weight: 696.73

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(Nc3ccc(NC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1

Standard InChI:  InChI=1S/C38H35F3N6O4/c1-46-13-11-22(12-14-46)20-51-34-18-32-28(17-33(34)50-2)36(43-21-42-32)45-31-10-8-25(16-30(31)41)44-37(48)35(27-15-24(39)7-9-29(27)40)47-19-23-5-3-4-6-26(23)38(47)49/h3-10,15-18,21-22,35H,11-14,19-20H2,1-2H3,(H,44,48)(H,42,43,45)

Standard InChI Key:  RNUUQLALKWVVSI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 696.73

Molecular Weight (Monoisotopic): 696.2672

AlogP: 6.86

#Rotatable Bonds: 10

Polar Surface Area: 108.92

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.37

CX Basic pKa: 9.13

CX LogP: 5.96

CX LogD: 4.23

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.16

Np Likeness Score: -1.29

References

1. Li Q, Zhang T, Li S, Tong L, Li J, Su Z, Feng F, Sun D, Tong Y, Wang X, Zhao Z, Zhu L, Ding J, Li H, Xie H, Xu Y..  (2019)  Discovery of Potent and Noncovalent Reversible EGFR Kinase Inhibitors of EGFR^{L858R/T790M/C797S}.,  10  (6): [PMID:31223440] [10.1021/acsmedchemlett.8b00564]

2. Shaikh M, Shinde Y, Pawara R, Noolvi M, Surana S, Ahmad I, Patel H..  (2022)  Emerging Approaches to Overcome Acquired Drug Resistance Obstacles to Osimertinib in Non-Small-Cell Lung Cancer.,  65  (2.0): [PMID:34323489] [10.1021/acs.jmedchem.1c00876]

Source

Source(1):

• Scientific Literature