ID: ALA5284571

Max Phase: Preclinical

Molecular Formula: C38H49NO8

Molecular Weight: 647.81

Representations

Canonical SMILES:  CCCCCCCCCCCCC(=O)NC[C@@H]1Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O[C@H]1c1cc(OC)c(O)c(OC)c1

Standard InChI:  InChI=1S/C38H49NO8/c1-4-5-6-7-8-9-10-11-12-13-14-36(42)39-25-35-38(28-22-33(44-2)37(43)34(23-28)45-3)47-32-21-26(17-18-31(32)46-35)15-16-27-19-29(40)24-30(41)20-27/h15-24,35,38,40-41,43H,4-14,25H2,1-3H3,(H,39,42)/b16-15+/t35-,38-/m0/s1

Standard InChI Key:  BUQYAWRIFRFMQG-KIFZEVDUSA-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: 647.81

Molecular Weight (Monoisotopic): 647.3458

AlogP: 8.30

#Rotatable Bonds: 18

Polar Surface Area: 126.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.57

CX Basic pKa:

CX LogP: 8.61

CX LogD: 8.58

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: 0.69

References

1. Yao L, Cai W, Chen S, Wang A, Wang X, Zhao C, Shou C, Jia Y..  (2023)  Design, syntheses and biological evaluation of natural product aiphanol derivatives and analogues: Discovery of potent anticancer agents.,  90  [PMID:37182611] [10.1016/j.bmcl.2023.129326]

Source

Source(1):

• Scientific Literature