ID: ALA4163455

Max Phase: Preclinical

Molecular Formula: C24H28O8S

Molecular Weight: 476.55

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(SC[C@H](O)C(=O)O)=CC3=O

Standard InChI:  InChI=1S/C24H28O8S/c1-10-8-32-21-19-13(20(27)18(7-16(19)25)33-9-17(26)23(30)31)6-15-12(22(28)29)2-3-14-11(10)4-5-24(14,15)21/h7,10-12,14-15,17,21,26H,2-6,8-9H2,1H3,(H,28,29)(H,30,31)/t10-,11-,12-,14?,15?,17+,21-,24-/m1/s1

Standard InChI Key:  ZYWRLWVXTBIPBQ-MKHPROMCSA-N

Molecule Features

Natural Product: Yes

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: 476.55

Molecular Weight (Monoisotopic): 476.1505

AlogP: 2.06

#Rotatable Bonds: 5

Polar Surface Area: 138.20

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.23

CX Basic pKa:

CX LogP: 1.90

CX LogD: -4.57

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: 1.89

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