ID: ALA5278745

Max Phase: Preclinical

Molecular Formula: C26H29N3O5

Molecular Weight: 463.53

Representations

Canonical SMILES:  CC(C)C1=C2N=C3OC=CC=C[C@@]34OC[C@H]3O[C@@]4(OC3(C)C)N2[C@@H](Cc2ccccc2)C(=O)N1

Standard InChI:  InChI=1S/C26H29N3O5/c1-16(2)20-21-28-23-25(12-8-9-13-31-23)26(33-19(15-32-25)24(3,4)34-26)29(21)18(22(30)27-20)14-17-10-6-5-7-11-17/h5-13,16,18-19H,14-15H2,1-4H3,(H,27,30)/t18-,19+,25+,26-/m0/s1

Standard InChI Key:  PZRCCRWGGJKTKC-GZLQHJCCSA-N

Molecule Features

Natural Product: Yes

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: 463.53

Molecular Weight (Monoisotopic): 463.2107

AlogP: 2.98

#Rotatable Bonds: 3

Polar Surface Area: 81.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.27

CX Basic pKa: 3.26

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.74

Np Likeness Score: 1.11

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature