ID: ALA5199381

Max Phase: Preclinical

Molecular Formula: C19H20O6

Molecular Weight: 344.36

Representations

Canonical SMILES:  CC1=C[C@@H](O)[C@@H]2C(=O)[C@@]3(CC[C@]2(O)C1)C(=O)c1c(O)cccc1[C@H]3O

Standard InChI:  InChI=1S/C19H20O6/c1-9-7-12(21)14-17(24)19(6-5-18(14,25)8-9)15(22)10-3-2-4-11(20)13(10)16(19)23/h2-4,7,12,14-15,20-22,25H,5-6,8H2,1H3/t12-,14-,15-,18+,19-/m1/s1

Standard InChI Key:  LIKMCNWSMPUGEG-SLGFYFCGSA-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: 1.03

#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: 8.43

CX Basic pKa:

CX LogP: 1.31

CX LogD: 1.27

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: 2.24

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