ID: ALA285703

Max Phase: Preclinical

Molecular Formula: C30H40N2O2

Molecular Weight: 460.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CCN(CC2CCCCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C30H40N2O2/c33-30(29-25-14-8-10-16-27(25)34-28-17-11-9-15-26(28)29)31-24-18-20-32(21-19-24)22-23-12-6-4-2-1-3-5-7-13-23/h8-11,14-17,23-24,29H,1-7,12-13,18-22H2,(H,31,33)

Standard InChI Key:  KELZXWMCYLASJE-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: 460.66

Molecular Weight (Monoisotopic): 460.3090

AlogP: 6.65

#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: 9.68

CX LogP: 6.15

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.71

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