ID: ALA4878231

Max Phase: Preclinical

Molecular Formula: C18H28ClN7O3

Molecular Weight: 389.46

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C18H27N7O3.ClH/c1-11(2)9-13(16(26)24-28)23-17(27)18(19)4-7-25(8-5-18)15-12-3-6-20-14(12)21-10-22-15;/h3,6,10-11,13,28H,4-5,7-9,19H2,1-2H3,(H,23,27)(H,24,26)(H,20,21,22);1H/t13-;/m0./s1

Standard InChI Key:  SXTZTWBCXVRWOK-ZOWNYOTGSA-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: 389.46

Molecular Weight (Monoisotopic): 389.2175

AlogP: 0.29

#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: -0.35

CX LogD: -0.73

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -0.48

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