ID: ALA289464

Max Phase: Preclinical

Molecular Formula: C26H26N2O2

Molecular Weight: 398.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CCN(Cc2ccccc2)CC1)C1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C26H26N2O2/c29-26(27-20-14-16-28(17-15-20)18-19-8-2-1-3-9-19)25-21-10-4-6-12-23(21)30-24-13-7-5-11-22(24)25/h1-13,20,25H,14-18H2,(H,27,29)

Standard InChI Key:  UWQDGCAENPSCTL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 398.51

Molecular Weight (Monoisotopic): 398.1994

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.54

CX LogP: 3.98

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.85

References

1. Naya A, Sagara Y, Ohwaki K, Saeki T, Ichikawa D, Iwasawa Y, Noguchi K, Ohtake N..  (2001)  Design, synthesis, and discovery of a novel CCR1 antagonist.,  44  (9): [PMID:11311066] [10.1021/jm0004244]

2. Maia M, Resende DISP, Durães F, Pinto MMM, Sousa E..  (2021)  Xanthenes in Medicinal Chemistry - Synthetic strategies and biological activities.,  210  [PMID:33310284] [10.1016/j.ejmech.2020.113085]

Source

Source(1):

• Scientific Literature