ID: ALA2171950

Max Phase: Preclinical

Molecular Formula: C29H38N8O2

Molecular Weight: 530.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(C4CC4)nc4ccccc43)nc21

Standard InChI:  InChI=1S/C29H38N8O2/c1-29(2,38)20-10-12-35(13-11-20)18-23-31-24-26(34(23)3)32-28(33-27(24)36-14-16-39-17-15-36)37-22-7-5-4-6-21(22)30-25(37)19-8-9-19/h4-7,19-20,38H,8-18H2,1-3H3

Standard InChI Key:  KPIFHLRJYDTTRQ-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: 530.68

Molecular Weight (Monoisotopic): 530.3118

AlogP: 3.40

#Rotatable Bonds: 6

Polar Surface Area: 97.36

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.02

CX LogP: 3.65

CX LogD: 3.50

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.41

Np Likeness Score: -1.05

References

1. Murray JM, Sweeney ZK, Chan BK, Balazs M, Bradley E, Castanedo G, Chabot C, Chantry D, Flagella M, Goldstein DM, Kondru R, Lesnick J, Li J, Lucas MC, Nonomiya J, Pang J, Price S, Salphati L, Safina B, Savy PP, Seward EM, Ultsch M, Sutherlin DP..  (2012)  Potent and highly selective benzimidazole inhibitors of PI3-kinase delta.,  55  (17): [PMID:22877085] [10.1021/jm300717c]

2. Safina BS, Sweeney ZK, Li J, Chan BK, Bisconte A, Carrera D, Castanedo G, Flagella M, Heald R, Lewis C, Murray JM, Nonomiya J, Pang J, Price S, Reif K, Salphati L, Seward EM, Wei B, Sutherlin DP..  (2013)  Identification of GNE-293, a potent and selective PI3Kδ inhibitor: navigating in vitro genotoxicity while improving potency and selectivity.,  23  (17): [PMID:23867164] [10.1016/j.bmcl.2013.06.052]

Source

Source(1):

• Scientific Literature