ID: ALA4102081

Max Phase: Preclinical

Molecular Formula: C25H33NO5

Molecular Weight: 427.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNCCCC)C3

Standard InChI:  InChI=1S/C25H33NO5/c1-7-9-10-26-15-22(27)31-25(5,6)21-13-17-11-16-12-18(24(3,4)8-2)23(28)30-20(16)14-19(17)29-21/h8,11-12,14,21,26H,2,7,9-10,13,15H2,1,3-6H3/t21-/m1/s1

Standard InChI Key:  KOLNGAUJYAYCBL-OAQYLSRUSA-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: 427.54

Molecular Weight (Monoisotopic): 427.2359

AlogP: 4.27

#Rotatable Bonds: 9

Polar Surface Area: 77.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.70

CX LogP: 4.57

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: 1.44

References

1. Lin Y, Wang Q, Gu Q, Zhang H, Jiang C, Hu J, Wang Y, Yan Y, Xu J..  (2017)  Semisynthesis of (-)-Rutamarin Derivatives and Their Inhibitory Activity on Epstein-Barr Virus Lytic Replication.,  80  (1): [PMID:28093914] [10.1021/acs.jnatprod.6b00415]

Source

Source(1):

• Scientific Literature