ID: ALA3765321

Max Phase: Preclinical

Molecular Formula: C24H35NO2

Molecular Weight: 369.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1=CC[C@H](C(=O)NCC2CCC3CC2C3(C)C)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C24H35NO2/c1-15(2)19-7-8-20(24(19)11-9-18(26)10-12-24)22(27)25-14-16-5-6-17-13-21(16)23(17,3)4/h7,9,11,15-17,20-21H,5-6,8,10,12-14H2,1-4H3,(H,25,27)/t16?,17?,20-,21?,24-/m1/s1

Standard InChI Key:  UJXOMZLXTJJELJ-CLHTUNCFSA-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: 369.55

Molecular Weight (Monoisotopic): 369.2668

AlogP: 4.68

#Rotatable Bonds: 4

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.40

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 1.84

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