N-hydroxy-4-(((2-(6-methoxypyridin-3-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)(methyl)amino)benzamide

ID: ALA5278968

Chembl Id: CHEMBL5278968

Max Phase: Preclinical

Molecular Formula: C25H26N6O4S

Molecular Weight: 506.59

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ccc(C(=O)NO)cc4)cc3n2)cn1

Standard InChI:  InChI=1S/C25H26N6O4S/c1-30(18-6-3-16(4-7-18)25(32)29-33)15-19-13-20-22(36-19)24(31-9-11-35-12-10-31)28-23(27-20)17-5-8-21(34-2)26-14-17/h3-8,13-14,33H,9-12,15H2,1-2H3,(H,29,32)

Standard InChI Key:  ZPDSADGKXLOVPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278968

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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: 506.59

Molecular Weight (Monoisotopic): 506.1736

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 112.94

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.24

CX Basic pKa: 3.74

CX LogP: 4.13

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.85

References

1. Huang J, Chen L, Wu J, Ai D, Zhang JQ, Chen TG, Wang L..  (2022)  Targeting the PI3K/AKT/mTOR Signaling Pathway in the Treatment of Human Diseases: Current Status, Trends, and Solutions.,  65  (24.0): [PMID:36503229] [10.1021/acs.jmedchem.2c01070]

Source

Source(1):

• Scientific Literature