ID: ALA5172906

Max Phase: Preclinical

Molecular Formula: C28H41NO3

Molecular Weight: 439.64

Representations

Canonical SMILES:  CC(C)(O)[C@H](O)CC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C

Standard InChI:  InChI=1S/C28H41NO3/c1-25(2,32)22(30)12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31/h6-9,17,21-23,29-32H,10-16H2,1-5H3/t17-,21-,22+,23-,26-,27-,28+/m0/s1

Standard InChI Key:  XUDVKTPTAOVMJY-FNCFULCPSA-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: 439.64

Molecular Weight (Monoisotopic): 439.3086

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 76.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: 2.53

References

1. Zhao M, Tang Y, Xie J, Zhao Z, Cui H..  (2021)  Meroterpenoids produced by fungi: Occurrence, structural diversity, biological activities, and their molecular targets.,  209  [PMID:33032085] [10.1016/j.ejmech.2020.112860]

Source

Source(1):

• Scientific Literature