ID: ALA4866789

Max Phase: Preclinical

Molecular Formula: C17H26ClN7O3

Molecular Weight: 375.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO.Cl

Standard InChI:  InChI=1S/C17H25N7O3.ClH/c1-10(2)12(15(25)23-27)22-16(26)17(18)4-7-24(8-5-17)14-11-3-6-19-13(11)20-9-21-14;/h3,6,9-10,12,27H,4-5,7-8,18H2,1-2H3,(H,22,26)(H,23,25)(H,19,20,21);1H/t12-;/m1./s1

Standard InChI Key:  OHDNVBNIQCIVSJ-UTONKHPSSA-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: 375.43

Molecular Weight (Monoisotopic): 375.2019

AlogP: -0.10

#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: 8.72

CX Basic pKa: 7.94

CX LogP: -0.72

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.64

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