ID: ALA5219884

Max Phase: Preclinical

Molecular Formula: C24H22O7

Molecular Weight: 422.43

Representations

Canonical SMILES:  COc1ccc(-c2c3occc3c(OC[C@H]3OC3(C)C)c3ccc(=O)oc23)cc1OC

Standard InChI:  InChI=1S/C24H22O7/c1-24(2)18(31-24)12-29-21-14-6-8-19(25)30-23(14)20(22-15(21)9-10-28-22)13-5-7-16(26-3)17(11-13)27-4/h5-11,18H,12H2,1-4H3/t18-/m1/s1

Standard InChI Key:  CQGOQNTWNLHXMY-GOSISDBHSA-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: 422.43

Molecular Weight (Monoisotopic): 422.1366

AlogP: 4.78

#Rotatable Bonds: 6

Polar Surface Area: 83.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: 1.33

References

1. Moinul M, Amin SA, Jha T, Gayen S..  (2022)  Updated chemical scaffolds of ABCG2 inhibitors and their structure-inhibition relationships for future development.,  241  [PMID:35944339] [10.1016/j.ejmech.2022.114628]

Source

Source(1):

• Scientific Literature