ID: ALA5271777

Max Phase: Preclinical

Molecular Formula: C17H19NO5

Molecular Weight: 317.34

Representations

Canonical SMILES:  CO[C@H]1C=C[C@@]23c4cc5c(cc4C(O)N(C[C@@H]2O)[C@H]3C1)OCO5

Standard InChI:  InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14-,15-,16?,17-/m0/s1

Standard InChI Key:  ZSTPNQLNQBRLQF-UVAXBNHUSA-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: 317.34

Molecular Weight (Monoisotopic): 317.1263

AlogP: 0.68

#Rotatable Bonds: 1

Polar Surface Area: 71.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.71

CX Basic pKa: 7.04

CX LogP: 0.46

CX LogD: 0.30

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: 2.64

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