((R)-11-(((R)-1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)-9-methyl-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[3,2-g]quinazolin-3(4H)-yl)((S)-tetrahydrofuran-3-yl)methanone

ID: ALA5274631

Chembl Id: CHEMBL5274631

Max Phase: Preclinical

Molecular Formula: C28H30F3N5O3

Molecular Weight: 541.57

Names and Identifiers

Canonical SMILES:  Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)[C@H]2CCOC2)CCN31

Standard InChI:  InChI=1S/C28H30F3N5O3/c1-15(19-4-3-5-20(25(19)29)26(30)31)32-27-21-10-23-24(11-22(21)33-16(2)34-27)39-14-18-12-35(7-8-36(18)23)28(37)17-6-9-38-13-17/h3-5,10-11,15,17-18,26H,6-9,12-14H2,1-2H3,(H,32,33,34)/t15-,17+,18-/m1/s1

Standard InChI Key:  HGHGNXYWUVTGMS-BPQIPLTHSA-N

Alternative Forms

1. Parent:

   

   ALA5274631

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 541.57

Molecular Weight (Monoisotopic): 541.2301

AlogP: 4.63

#Rotatable Bonds: 5

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.61

CX LogP: 3.71

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.50

Np Likeness Score: -1.22

References

1. Zhang S, Zhang Y, Chen X, Xu J, Fang H, Li Y, Liu Y, He H..  (2022)  Design and Structural Optimization of Orally Bioavailable SOS1 Inhibitors for the Treatment of KRAS-Driven Carcinoma.,  65  (23.0): [PMID:36384290] [10.1021/acs.jmedchem.2c01517]

Source

Source(1):

• Scientific Literature