ID: ALA4281639

Max Phase: Preclinical

Molecular Formula: C27H32O5

Molecular Weight: 436.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@H](O)C#CC#C[C@@H](/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1

Standard InChI:  InChI=1S/C27H32O5/c1-4-6-7-8-9-10-11-15-24(16-13-12-14-23(28)5-2)32-27(30)20-18-22-17-19-25(29)26(21-22)31-3/h5,11,15,17-21,23-24,28-29H,2,4,6-10H2,1,3H3/b15-11-,20-18+/t23-,24+/m0/s1

Standard InChI Key:  OECWBZDIEAHTKW-NHYXMWTMSA-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: 436.55

Molecular Weight (Monoisotopic): 436.2250

AlogP: 4.80

#Rotatable Bonds: 12

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.87

CX Basic pKa:

CX LogP: 6.95

CX LogD: 6.95

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.16

Np Likeness Score: 1.88

References

1. Rycek L, Ticli V, Pyszkowski J, Latkolik S, Liu X, Atanasov AG, Steinacher T, Bauer R, Schuster D, Dirsch VM, Schnürch M, Ernst M, Mihovilovic MD..  (2018)  Stereoselective Synthesis of the Isomers of Notoincisol A: Assigment of the Absolute Configuration of this Natural Product and Biological Evaluation.,  81  (11): [PMID:30362739] [10.1021/acs.jnatprod.8b00439]

Source

Source(1):

• Scientific Literature