ID: ALA5172073

Max Phase: Preclinical

Molecular Formula: C19H18O6

Molecular Weight: 342.35

Representations

Canonical SMILES:  CC1=CC(=O)C2=C3[C@@H](O)c4cccc(O)c4C(=O)[C@]3(O)CC[C@]2(O)C1

Standard InChI:  InChI=1S/C19H18O6/c1-9-7-12(21)14-15-16(22)10-3-2-4-11(20)13(10)17(23)19(15,25)6-5-18(14,24)8-9/h2-4,7,16,20,22,24-25H,5-6,8H2,1H3/t16-,18-,19-/m0/s1

Standard InChI Key:  PJZKOGFMNCAVMK-WDSOQIARSA-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: 342.35

Molecular Weight (Monoisotopic): 342.1103

AlogP: 1.09

#Rotatable Bonds: 0

Polar Surface Area: 115.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.44

CX Basic pKa:

CX LogP: 1.03

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: 1.79

References

1. Zhang Z, In Y, Fukaya K, Yang T, Harunari E, Urabe D, Imada C, Oku N, Igarashi Y..  (2022)  Kumemicinones A-G, Cytotoxic Angucyclinones from a Deep Sea-Derived Actinomycete of the Genus Actinomadura.,  85  (4.0): [PMID:35343685] [10.1021/acs.jnatprod.1c01205]

Source

Source(1):

• Scientific Literature