ID: ALA3765140

Max Phase: Preclinical

Molecular Formula: C26H37NO2

Molecular Weight: 395.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1=CC[C@H](C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C26H37NO2/c1-16(2)22-4-5-23(26(22)8-6-21(28)7-9-26)24(29)27-17(3)25-13-18-10-19(14-25)12-20(11-18)15-25/h4,6,8,16-20,23H,5,7,9-15H2,1-3H3,(H,27,29)/t17?,18?,19?,20?,23-,25?,26-/m1/s1

Standard InChI Key:  QURCSFCXEGGZOP-ZTWQVIIFSA-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: 395.59

Molecular Weight (Monoisotopic): 395.2824

AlogP: 5.22

#Rotatable Bonds: 4

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.92

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: 0.89

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature