ID: ALA5175844

Max Phase: Preclinical

Molecular Formula: C20H15Cl2FN6O

Molecular Weight: 445.29

Representations

Canonical SMILES:  Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(Cl)cc(Cl)c3)nc21

Standard InChI:  InChI=1S/C20H15Cl2FN6O/c1-29-19-17(10-24-29)16(11-2-4-14(23)5-3-11)9-18(26-19)27-28-20(30)25-15-7-12(21)6-13(22)8-15/h2-10H,1H3,(H,26,27)(H2,25,28,30)

Standard InChI Key:  STRUZKSIFYXMKR-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: 445.29

Molecular Weight (Monoisotopic): 444.0668

AlogP: 5.23

#Rotatable Bonds: 4

Polar Surface Area: 83.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.25

CX Basic pKa: 1.38

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -2.02

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