ID: ALA4216964

Max Phase: Preclinical

Molecular Formula: C29H31N7O2

Molecular Weight: 509.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(CCN2CCOCC2)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1

Standard InChI:  InChI=1S/C29H31N7O2/c1-19-11-20(4-6-36-7-9-38-10-8-36)22(15-30)14-26(19)35-28-32-5-3-25(34-28)21-12-23(16-31)27-24(13-21)29(2,18-37)17-33-27/h3,5,11-14,33,37H,4,6-10,17-18H2,1-2H3,(H,32,34,35)/t29-/m1/s1

Standard InChI Key:  VQBPWNWQPUQVHN-GDLZYMKVSA-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: 509.61

Molecular Weight (Monoisotopic): 509.2539

AlogP: 3.49

#Rotatable Bonds: 7

Polar Surface Area: 130.12

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.34

CX Basic pKa: 6.62

CX LogP: 3.41

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -0.79

References

1. Kargbo RB..  (2017)  New Substituted Cyanoindoline Derivatives as MAP3K14 Kinase Inhibitors for the Treatment of Cancer and Autoimmune Disorders.,  8  (9): [PMID:28947934] [10.1021/acsmedchemlett.7b00330]

Source

Source(1):

• Scientific Literature