ID: ALA4875638

Max Phase: Preclinical

Molecular Formula: C21H26ClN7O3

Molecular Weight: 423.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NO)CCN(c2ncnc3[nH]ccc23)CC1

Standard InChI:  InChI=1S/C21H25N7O3.ClH/c22-21(20(30)26-16(19(29)27-31)12-14-4-2-1-3-5-14)7-10-28(11-8-21)18-15-6-9-23-17(15)24-13-25-18;/h1-6,9,13,16,31H,7-8,10-12,22H2,(H,26,30)(H,27,29)(H,23,24,25);1H/t16-;/m0./s1

Standard InChI Key:  UJQJXHDZSHLBDC-NTISSMGPSA-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: 423.48

Molecular Weight (Monoisotopic): 423.2019

AlogP: 0.49

#Rotatable Bonds: 6

Polar Surface Area: 149.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa: 7.94

CX LogP: 0.05

CX LogD: -0.33

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -0.51

References

1. Liu Q, Dong H, Zhao W, Zhang G, Li S, Xu Q, Zhang Y..  (2021)  Design, Synthesis, and Biological Evaluation of APN and AKT Dual-Target Inhibitors.,  12  (12.0): [PMID:34917257] [10.1021/acsmedchemlett.1c00504]

Source

Source(1):

• Scientific Literature