ID: ALA4873890

Max Phase: Preclinical

Molecular Formula: C23H27ClN8O3

Molecular Weight: 462.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NO)CCN(c2ncnc3[nH]ccc23)CC1

Standard InChI:  InChI=1S/C23H26N8O3.ClH/c24-23(6-9-31(10-7-23)20-16-5-8-25-19(16)27-13-28-20)22(33)29-18(21(32)30-34)11-14-12-26-17-4-2-1-3-15(14)17;/h1-5,8,12-13,18,26,34H,6-7,9-11,24H2,(H,29,33)(H,30,32)(H,25,27,28);1H/t18-;/m0./s1

Standard InChI Key:  VWMAZTPLKZCMJF-FERBBOLQSA-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: 462.51

Molecular Weight (Monoisotopic): 462.2128

AlogP: 0.97

#Rotatable Bonds: 6

Polar Surface Area: 165.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: 7.94

CX LogP: 0.15

CX LogD: -0.23

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -0.46

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