ID: ALA4754628

Max Phase: Preclinical

Molecular Formula: C24H43NO2

Molecular Weight: 377.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC[C@H](O)[C@@H](N)Cc1ccc(OC)cc1

Standard InChI:  InChI=1S/C24H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(26)23(25)20-21-16-18-22(27-2)19-17-21/h16-19,23-24,26H,3-15,20,25H2,1-2H3/t23-,24-/m0/s1

Standard InChI Key:  HMKPXKFKBCPUEK-ZEQRLZLVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 377.61

Molecular Weight (Monoisotopic): 377.3294

AlogP: 6.02

#Rotatable Bonds: 17

Polar Surface Area: 55.48

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.48

CX LogP: 6.87

CX LogD: 4.84

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: 0.53

References

1. Ganesher A,Chaturvedi P,Sahai R,Meena S,Mitra K,Datta D,Panda G.  (2020)  New Spisulosine Derivative promotes robust autophagic response to cancer cells.,  188  [PMID:31926468] [10.1016/j.ejmech.2019.112011]

Source

Source(1):

• Scientific Literature