ID: ALA5182241

Max Phase: Preclinical

Molecular Formula: C19H20O6

Molecular Weight: 344.36

Representations

Canonical SMILES:  C[C@@]1(O)C=C[C@H]2[C@](O)(CC[C@]34O[C@]23[C@@H](O)c2cccc(O)c2C4=O)C1

Standard InChI:  InChI=1S/C19H20O6/c1-16(23)6-5-12-17(24,9-16)7-8-18-15(22)13-10(3-2-4-11(13)20)14(21)19(12,18)25-18/h2-6,12,14,20-21,23-24H,7-9H2,1H3/t12-,14-,16+,17-,18+,19-/m0/s1

Standard InChI Key:  RUKJXHHTEJOBJN-POATZWHWSA-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: 344.36

Molecular Weight (Monoisotopic): 344.1260

AlogP: 0.98

#Rotatable Bonds: 0

Polar Surface Area: 110.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.45

CX Basic pKa:

CX LogP: 0.64

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: 2.37

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