ID: ALA5201886

Max Phase: Preclinical

Molecular Formula: C17H16Cl2F3N7O

Molecular Weight: 462.26

Representations

Canonical SMILES:  CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1c(C(F)(F)F)nn2C

Standard InChI:  InChI=1S/C17H16Cl2F3N7O/c1-7(2)9-6-12(25-15-13(9)14(17(20,21)22)28-29(15)3)26-27-16(30)23-8-4-10(18)24-11(19)5-8/h4-7H,1-3H3,(H,25,26)(H2,23,24,27,30)

Standard InChI Key:  VYKYPFNZXPZMKT-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: 462.26

Molecular Weight (Monoisotopic): 461.0745

AlogP: 4.96

#Rotatable Bonds: 4

Polar Surface Area: 96.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.88

CX Basic pKa: 0.22

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.66

References

1. Luo D, Guo Z, Zhao X, Wu L, Liu X, Zhang Y, Zhang Y, Deng Z, Qu X, Cui S, Wan S..  (2022)  Novel 5-fluorouracil sensitizers for colorectal cancer therapy: Design and synthesis of S1P receptor 2 (S1PR2) antagonists.,  227  [PMID:34688013] [10.1016/j.ejmech.2021.113923]

Source

Source(1):

• Scientific Literature