ID: ALA2436982

Max Phase: Preclinical

Molecular Formula: C21H20N4O3

Molecular Weight: 376.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2cnc3[nH]cc(-c4ccc(N)nc4)c3c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H20N4O3/c1-26-17-7-13(8-18(27-2)20(17)28-3)14-6-15-16(11-25-21(15)24-10-14)12-4-5-19(22)23-9-12/h4-11H,1-3H3,(H2,22,23)(H,24,25)

Standard InChI Key:  DFBYFJSXUCUKLA-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: 376.42

Molecular Weight (Monoisotopic): 376.1535

AlogP: 3.90

#Rotatable Bonds: 5

Polar Surface Area: 95.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.22

CX LogP: 2.59

CX LogD: 2.56

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: 0.12

References

1. Goodfellow VS, Loweth CJ, Ravula SB, Wiemann T, Nguyen T, Xu Y, Todd DE, Sheppard D, Pollack S, Polesskaya O, Marker DF, Dewhurst S, Gelbard HA..  (2013)  Discovery, synthesis, and characterization of an orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3.,  56  (20): [PMID:24044867] [10.1021/jm401094t]

Source

Source(1):

• Scientific Literature