ID: ALA5280113

Max Phase: Preclinical

Molecular Formula: C28H30O9

Molecular Weight: 510.54

Representations

Canonical SMILES:  C[C@]12C(=O)CC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4

Standard InChI:  InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4-5,7,14-16,18-19,33H,6,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1

Standard InChI Key:  HRUAQJXBUYEBPK-DNJDGUCCSA-N

Molecule Features

Natural Product: Yes

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: 510.54

Molecular Weight (Monoisotopic): 510.1890

AlogP: 1.56

#Rotatable Bonds: 0

Polar Surface Area: 125.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.22

CX Basic pKa:

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: 3.90

References

1. Feng Z, Zhu S, Li W, Yao M, Song H, Wang RB..  (2022)  Current approaches and strategies to identify Hedgehog signaling pathway inhibitors for cancer therapy.,  244  [PMID:36332550] [10.1016/j.ejmech.2022.114867]

Source

Source(1):

• Scientific Literature