ID: ALA4867186

Max Phase: Preclinical

Molecular Formula: C20H24ClN7O3

Molecular Weight: 409.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.NC1(C(=O)N[C@@H](C(=O)NO)c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1

Standard InChI:  InChI=1S/C20H23N7O3.ClH/c21-20(19(29)25-15(18(28)26-30)13-4-2-1-3-5-13)7-10-27(11-8-20)17-14-6-9-22-16(14)23-12-24-17;/h1-6,9,12,15,30H,7-8,10-11,21H2,(H,25,29)(H,26,28)(H,22,23,24);1H/t15-;/m1./s1

Standard InChI Key:  IYIIYVCQNRFCBG-XFULWGLBSA-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: 409.45

Molecular Weight (Monoisotopic): 409.1862

AlogP: 0.62

#Rotatable Bonds: 5

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: 8.68

CX Basic pKa: 7.94

CX LogP: -0.24

CX LogD: -0.62

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -0.62

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