ID: ALA4160089

Max Phase: Preclinical

Molecular Formula: C22H25NO4S

Molecular Weight: 399.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CO[C@@H]2c3c(O)cc4scnc4c3C[C@H]3[C@H](C(=O)O)CC[C@H]4[C@@H]1CC[C@@]243

Standard InChI:  InChI=1S/C22H25NO4S/c1-10-8-27-20-18-13(19-17(7-16(18)24)28-9-23-19)6-15-12(21(25)26)2-3-14-11(10)4-5-22(14,15)20/h7,9-12,14-15,20,24H,2-6,8H2,1H3,(H,25,26)/t10-,11-,12-,14+,15+,20-,22-/m1/s1

Standard InChI Key:  VUPURRJSLQKYJL-POJXQBLJSA-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: 399.51

Molecular Weight (Monoisotopic): 399.1504

AlogP: 4.39

#Rotatable Bonds: 1

Polar Surface Area: 79.65

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.60

CX Basic pKa: 2.31

CX LogP: 3.80

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: 1.62

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