ID: ALA5207629

Max Phase: Preclinical

Molecular Formula: C32H39FN4O4

Molecular Weight: 562.69

Representations

Canonical SMILES:  CCC(CC)CN1CCCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1

Standard InChI:  InChI=1S/C32H39FN4O4/c1-4-23(5-2)22-36-15-6-16-37(18-17-36)32(39)35-26-19-29(40-27-11-7-24(8-12-27)31(38)34-3)21-30(20-26)41-28-13-9-25(33)10-14-28/h7-14,19-21,23H,4-6,15-18,22H2,1-3H3,(H,34,38)(H,35,39)

Standard InChI Key:  AEBGHUOHRTUJGH-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: 562.69

Molecular Weight (Monoisotopic): 562.2955

AlogP: 6.75

#Rotatable Bonds: 10

Polar Surface Area: 83.14

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.63

CX Basic pKa: 9.20

CX LogP: 5.58

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -1.34

References

1. Luo D, Liu X, Jiang L, Guo Z, Lv Y, Tian X, Wang X, Cui S, Wan S, Qu X, Xu X, Li X..  (2022)  Rational Design, Synthesis, and Biological Evaluation of Novel S1PR2 Antagonists for Reversing 5-FU-Resistance in Colorectal Cancer.,  65  (21.0): [PMID:36269639] [10.1021/acs.jmedchem.2c00958]

Source

Source(1):

• Scientific Literature