ID: ALA4436124

Max Phase: Preclinical

Molecular Formula: C18H23N7O2

Molecular Weight: 369.43

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1C[C@@H]1COCCN21

Standard InChI:  InChI=1S/C18H23N7O2/c1-11-9-26-4-2-24(11)16-14-6-13-10-27-5-3-25(13)17(14)23-15(22-16)12-7-20-18(19)21-8-12/h7-8,11,13H,2-6,9-10H2,1H3,(H2,19,20,21)/t11-,13-/m1/s1

Standard InChI Key:  QDNFQHRZXWGYKH-DGCLKSJQSA-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: 369.43

Molecular Weight (Monoisotopic): 369.1913

AlogP: 0.50

#Rotatable Bonds: 2

Polar Surface Area: 102.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.22

CX LogP: 1.85

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -0.71

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