ID: ALA5272290

Max Phase: Preclinical

Molecular Formula: C28H23NO6

Molecular Weight: 469.49

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1

Standard InChI:  InChI=1S/C28H23NO6/c1-34-27(32)21(17-18-11-5-2-6-12-18)29-26(31)23(20-15-9-4-10-16-20)25-24(30)22(28(33)35-25)19-13-7-3-8-14-19/h2-16,21,30H,17H2,1H3,(H,29,31)/b25-23+/t21-/m0/s1

Standard InChI Key:  DKDGWAKCXBFTMM-KZKMBZSSSA-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: 469.49

Molecular Weight (Monoisotopic): 469.1525

AlogP: 3.82

#Rotatable Bonds: 7

Polar Surface Area: 101.93

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.26

CX Basic pKa:

CX LogP: 4.11

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: 0.51

References

1. James PJC, Vuong D, Moggach SA, Lacey E, Piggott MJ..  (2023)  Synthesis, Characterization, and Bioactivity of the Lichen Pigments Pulvinamide, Rhizocarpic Acid, and Epanorin and Congeners.,  86  (3): [PMID:36897305] [10.1021/acs.jnatprod.2c01013]

Source

Source(1):

• Scientific Literature