ID: ALA5280755

Max Phase: Preclinical

Molecular Formula: C18H22Cl2N4O

Molecular Weight: 381.31

Representations

Canonical SMILES:  Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1-c1cccc(Cl)c1Cl

Standard InChI:  InChI=1S/C18H22Cl2N4O/c1-11-16(12-4-3-5-13(19)15(12)20)23-14(10-25)17(22-11)24-8-6-18(2,21)7-9-24/h3-5,25H,6-10,21H2,1-2H3

Standard InChI Key:  UMDIPOISWYLRIC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 381.31

Molecular Weight (Monoisotopic): 380.1171

AlogP: 3.57

#Rotatable Bonds: 3

Polar Surface Area: 75.27

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.93

CX Basic pKa: 10.27

CX LogP: 2.42

CX LogD: -0.22

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -0.55

References

1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X..  (2021)  If small molecules immunotherapy comes, can the prime be far behind?,  218  [PMID:33773287] [10.1016/j.ejmech.2021.113356]

Source

Source(1):

• Scientific Literature