ID: ALA4870948

Max Phase: Preclinical

Molecular Formula: C21H25N7O3

Molecular Weight: 423.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC1CCN(c2ncnc3[nH]ccc23)CC1)N[C@H](Cc1ccccc1)C(=O)NO

Standard InChI:  InChI=1S/C21H25N7O3/c29-20(27-31)17(12-14-4-2-1-3-5-14)26-21(30)25-15-7-10-28(11-8-15)19-16-6-9-22-18(16)23-13-24-19/h1-6,9,13,15,17,31H,7-8,10-12H2,(H,27,29)(H,22,23,24)(H2,25,26,30)/t17-/m1/s1

Standard InChI Key:  SCAMBECEMHXFAZ-QGZVFWFLSA-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: 1.34

#Rotatable Bonds: 6

Polar Surface Area: 135.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.72

CX Basic pKa: 7.43

CX LogP: 1.03

CX LogD: 0.97

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -1.06

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