ID: ALA4159677

Max Phase: Preclinical

Molecular Formula: C21H24O5

Molecular Weight: 356.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CO[C@@H]2C3=C(CC4[C@H](C(=O)O)CCC5[C@@H]1CC[C@]452)C(=O)C=CC3=O

Standard InChI:  InChI=1S/C21H24O5/c1-10-9-26-19-18-13(16(22)4-5-17(18)23)8-15-12(20(24)25)2-3-14-11(10)6-7-21(14,15)19/h4-5,10-12,14-15,19H,2-3,6-9H2,1H3,(H,24,25)/t10-,11-,12-,14?,15?,19-,21-/m1/s1

Standard InChI Key:  WIDYUZWPFIHVCW-VDYGYMFZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 356.42

Molecular Weight (Monoisotopic): 356.1624

AlogP: 2.55

#Rotatable Bonds: 1

Polar Surface Area: 80.67

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.29

CX Basic pKa:

CX LogP: 2.78

CX LogD: -0.20

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: 2.20

References

1. Sandargo B, Thongbai B, Stadler M, Surup F..  (2018)  Cysteine-Derived Pleurotin Congeners from the Nematode-Trapping Basidiomycete Hohenbuehelia grisea.,  81  (2): [PMID:29356520] [10.1021/acs.jnatprod.7b00713]

Source

Source(1):

• Scientific Literature