ID: ALA4867487

Max Phase: Preclinical

Molecular Formula: C19H20O6

Molecular Weight: 344.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C[C@@H]2O[C@]34CC[C@](O)(C1)[C@H]2[C@]3(O)[C@@H](O)c1cccc(O)c1C4=O

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

Standard InChI Key:  SQUDFKQHVCOERG-ZKTHPVAPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 107.22

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: 0.93

CX LogD: 0.90

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: 2.33

References

1. Saepua S, Kornsakulkarn J, Choowong W, Suriyachadkun C, Boonlarppradab C, Thongpanchang C..  (2021)  Antimicrobial and Cytotoxic Angucyclic Quinones from Actinomadura miaoliensis.,  84  (11.0): [PMID:34748348] [10.1021/acs.jnatprod.1c00232]

2. 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