ID: ALA4562100

Max Phase: Preclinical

Molecular Formula: C20H26N6O2

Molecular Weight: 382.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21

Standard InChI:  InChI=1S/C20H26N6O2/c1-20(2)12-28-8-6-26(20)19-15-9-14-11-27-7-5-25(14)18(15)23-17(24-19)13-3-4-16(21)22-10-13/h3-4,10,14H,5-9,11-12H2,1-2H3,(H2,21,22)/t14-/m1/s1

Standard InChI Key:  PMJQDXRPCAZOAR-CQSZACIVSA-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: 382.47

Molecular Weight (Monoisotopic): 382.2117

AlogP: 1.50

#Rotatable Bonds: 2

Polar Surface Area: 89.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.60

CX LogP: 2.74

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.84

Np Likeness Score: -0.33

References

1. Borsari C, Rageot D, Dall'Asen A, Bohnacker T, Melone A, Sele AM, Jackson E, Langlois JB, Beaufils F, Hebeisen P, Fabbro D, Hillmann P, Wymann MP..  (2019)  A Conformational Restriction Strategy for the Identification of a Highly Selective Pyrimido-pyrrolo-oxazine mTOR Inhibitor.,  62  (18): [PMID:31465220] [10.1021/acs.jmedchem.9b00972]

Source

Source(1):

• Scientific Literature