ID: ALA5270334

Max Phase: Preclinical

Molecular Formula: C28H31BrN8O2

Molecular Weight: 591.51

Representations

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4ccn(C)c4c3)n2)c(OC)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C28H31BrN8O2/c1-5-26(38)32-21-15-22(25(39-4)16-24(21)37-12-10-35(2)11-13-37)33-28-30-17-20(29)27(34-28)31-19-7-6-18-8-9-36(3)23(18)14-19/h5-9,14-17H,1,10-13H2,2-4H3,(H,32,38)(H2,30,31,33,34)

Standard InChI Key:  DKVVINNGENCATC-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: 591.51

Molecular Weight (Monoisotopic): 590.1753

AlogP: 5.10

#Rotatable Bonds: 8

Polar Surface Area: 99.58

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.65

CX Basic pKa: 7.56

CX LogP: 5.09

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.25

References

1. Chen L, Fu W, Feng C, Qu R, Tong L, Zheng L, Fang B, Qiu Y, Hu J, Cai Y, Feng J, Xie H, Ding J, Liu Z, Liang G..  (2017)  Structure-based design and synthesis of 2,4-diaminopyrimidines as EGFR L858R/T790M selective inhibitors for NSCLC.,  140  [PMID:28987609] [10.1016/j.ejmech.2017.08.061]

Source

Source(1):

• Scientific Literature