ID: ALA34226

Max Phase: Preclinical

Molecular Formula: C25H32N2O2

Molecular Weight: 392.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCN1CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1

Standard InChI:  InChI=1S/C25H32N2O2/c1-2-3-4-9-16-27-17-14-19(15-18-27)26-25(28)24-20-10-5-7-12-22(20)29-23-13-8-6-11-21(23)24/h5-8,10-13,19,24H,2-4,9,14-18H2,1H3,(H,26,28)

Standard InChI Key:  ZSBQWSHGCMDNMD-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: 392.54

Molecular Weight (Monoisotopic): 392.2464

AlogP: 5.09

#Rotatable Bonds: 7

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: 9.20

CX LogP: 4.47

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -0.72

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