ID: ALA4796637

Max Phase: Preclinical

Molecular Formula: C30H33ClN8O3

Molecular Weight: 589.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN1CCN(C(=O)c2cccn2-c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1

Standard InChI:  InChI=1S/C30H33ClN8O3/c1-4-37-14-16-38(17-15-37)29(41)25-10-7-13-39(25)20-11-12-24(26(18-20)42-3)35-30-33-19-22(31)27(36-30)34-23-9-6-5-8-21(23)28(40)32-2/h5-13,18-19H,4,14-17H2,1-3H3,(H,32,40)(H2,33,34,35,36)

Standard InChI Key:  HOKUGWAHUONICB-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: 589.10

Molecular Weight (Monoisotopic): 588.2364

AlogP: 4.55

#Rotatable Bonds: 9

Polar Surface Area: 116.65

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.84

CX Basic pKa: 7.08

CX LogP: 5.41

CX LogD: 5.24

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -1.82

References

1. Cao M,Chen Y,Zhao T,Wei S,Guo M,Zhai X.  (2020)  Pyrroformyl-containing 2,4-diaminopyrimidine derivatives as a new optimization strategy of ALK inhibitors combating mutations.,  28  (20.0): [PMID:33069079] [10.1016/j.bmc.2020.115715]

Source

Source(1):

• Scientific Literature