ID: ALA4855447

Max Phase: Preclinical

Molecular Formula: C19H20Cl2N8O2

Molecular Weight: 463.33

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NNc1nc(N2CCOCC2)c2ccn(C3CC3)c2n1)Nc1cc(Cl)nc(Cl)c1

Standard InChI:  InChI=1S/C19H20Cl2N8O2/c20-14-9-11(10-15(21)23-14)22-19(30)27-26-18-24-16(28-5-7-31-8-6-28)13-3-4-29(12-1-2-12)17(13)25-18/h3-4,9-10,12H,1-2,5-8H2,(H,24,25,26)(H2,22,23,27,30)

Standard InChI Key:  MDKVDUVCSMFJEH-UHFFFAOYSA-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: 463.33

Molecular Weight (Monoisotopic): 462.1086

AlogP: 3.45

#Rotatable Bonds: 5

Polar Surface Area: 109.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.87

CX Basic pKa: 6.71

CX LogP: 3.81

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.76

References

1. Luo D, Zhang Y, Yang S, Tian X, Lv Y, Guo Z, Liu X, Han G, Liu S, Wang W, Cui S, Qu X, Wan S..  (2021)  Design, synthesis and biological evaluation of sphingosine-1-phosphate receptor 2 antagonists as potent 5-FU-resistance reversal agents for the treatment of colorectal cancer.,  225  [PMID:34411894] [10.1016/j.ejmech.2021.113775]

Source

Source(1):

• Scientific Literature