ID: ALA5190572

Max Phase: Preclinical

Molecular Formula: C27H28O10

Molecular Weight: 512.51

Representations

Canonical SMILES:  COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O

Standard InChI:  InChI=1S/C27H28O10/c1-15-7-6-10-19(28)24(30)21(37-27(32)34-14-16-8-4-3-5-9-16)13-22-25(36-22)18-11-17(33-2)12-20(29)23(18)26(31)35-15/h3-6,8-12,15,21-22,24-25,29-30H,7,13-14H2,1-2H3/b10-6-/t15-,21-,22+,24+,25+/m0/s1

Standard InChI Key:  BBWRQYFHILXCLD-AHXFAESDSA-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: 512.51

Molecular Weight (Monoisotopic): 512.1682

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 141.12

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.47

CX Basic pKa:

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: 1.70

References

1. Al Subeh ZY, Li T, Ustoyev A, Obike JC, West PM, Khin M, Burdette JE, Pearce CJ, Oberlies NH, Croatt MP..  (2022)  Semisynthesis of Hypothemycin Analogues Targeting the C8-C9 Diol.,  85  (8.0): [PMID:35834411] [10.1021/acs.jnatprod.2c00434]

Source

Source(1):

• Scientific Literature