ID: ALA2087483

Max Phase: Preclinical

Molecular Formula: C21H29N9O3S

Molecular Weight: 487.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O

Standard InChI:  InChI=1S/C21H29N9O3S/c1-15-11-27(3-4-30(15)34(2,31)32)12-17-13-29-14-18(16-9-23-21(22)24-10-16)26-20(19(29)25-17)28-5-7-33-8-6-28/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,23,24)/t15-/m0/s1

Standard InChI Key:  AQWQIQDUUYUMGY-HNNXBMFYSA-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: 487.59

Molecular Weight (Monoisotopic): 487.2114

AlogP: 0.07

#Rotatable Bonds: 5

Polar Surface Area: 135.08

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.03

CX LogP: -1.01

CX LogD: -1.01

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.82

References

1. Martínez González S, Hernández AI, Varela C, Rodríguez-Arístegui S, Lorenzo M, Rodríguez A, Rivero V, Martín JI, Saluste CG, Ramos-Lima F, Cendón E, Cebrián D, Aguirre E, Gomez-Casero E, Albarrán M, Alfonso P, García-Serelde B, Oyarzabal J, Rabal O, Mulero F, Gonzalez-Granda T, Link W, Fominaya J, Barbacid M, Bischoff JR, Pizcueta P, Pastor J..  (2012)  Identification of ETP-46321, a potent and orally bioavailable PI3K α, δ inhibitor.,  22  (10): [PMID:22520259] [10.1016/j.bmcl.2012.03.090]

Source

Source(1):

• Scientific Literature