ID: ALA5209359

Max Phase: Preclinical

Molecular Formula: C28H31N3O6

Molecular Weight: 505.57

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc43)cc(=O)oc2c1

Standard InChI:  InChI=1S/C28H31N3O6/c1-5-30(6-2)21-7-9-23-20(13-27(33)37-26(23)14-21)17-36-28(34)31-16-19(11-12-29-18(3)32)24-15-22(35-4)8-10-25(24)31/h7-10,13-16H,5-6,11-12,17H2,1-4H3,(H,29,32)

Standard InChI Key:  VVBRRWCZJGFFJC-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: 505.57

Molecular Weight (Monoisotopic): 505.2213

AlogP: 4.47

#Rotatable Bonds: 9

Polar Surface Area: 103.01

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.12

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -0.79

References

1. Somalo-Barranco G, Serra C, Lyons D, Piggins HD, Jockers R, Llebaria A..  (2022)  Design and Validation of the First Family of Photo-Activatable Ligands for Melatonin Receptors.,  65  (16.0): [PMID:35930058] [10.1021/acs.jmedchem.2c00717]

Source

Source(1):

• Scientific Literature