ID: ALA5199915

Max Phase: Preclinical

Molecular Formula: C29H37NO4

Molecular Weight: 463.62

Representations

Canonical SMILES:  COc1ccc(NC(=O)Oc2ccc3c(c2)C[C@H]2[C@@](C)(CCC4C(C)(C)CCC[C@@]42C)O3)cc1

Standard InChI:  InChI=1S/C29H37NO4/c1-27(2)14-6-15-28(3)24(27)13-16-29(4)25(28)18-19-17-22(11-12-23(19)34-29)33-26(31)30-20-7-9-21(32-5)10-8-20/h7-12,17,24-25H,6,13-16,18H2,1-5H3,(H,30,31)/t24?,25-,28+,29-/m1/s1

Standard InChI Key:  LYLAISSVRNSFCO-ZOIFSMKRSA-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: 463.62

Molecular Weight (Monoisotopic): 463.2723

AlogP: 7.24

#Rotatable Bonds: 3

Polar Surface Area: 56.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.10

CX Basic pKa:

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: 1.15

References

1. Wang X, Hu N, Kong W, Song B, Li S..  (2022)  Facile and divergent optimization of chromazonarol enabled the identification of simplified drimane meroterpenoids as novel pharmaceutical leads.,  227  [PMID:34653771] [10.1016/j.ejmech.2021.113912]

Source

Source(1):

• Scientific Literature