ID: ALA32766

Max Phase: Preclinical

Molecular Formula: C30H28N2O2

Molecular Weight: 448.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)C1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C30H28N2O2/c33-30(29-25-9-3-5-11-27(25)34-28-12-6-4-10-26(28)29)31-24-15-17-32(18-16-24)20-21-13-14-22-7-1-2-8-23(22)19-21/h1-14,19,24,29H,15-18,20H2,(H,31,33)

Standard InChI Key:  KBWHPZXDEAFLDF-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: 448.57

Molecular Weight (Monoisotopic): 448.2151

AlogP: 5.86

#Rotatable Bonds: 4

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.63

CX LogP: 4.97

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.81

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