ID: ALA4168014

Max Phase: Preclinical

Molecular Formula: C26H31NO8S

Molecular Weight: 517.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](CSC1=CC(=O)C2=C(CC3[C@H](C(=O)O)CCC4[C@@H]5CC[C@]34[C@@H]2OC[C@H]5C)C1=O)C(=O)O

Standard InChI:  InChI=1S/C26H31NO8S/c1-11-9-35-23-21-15(7-17-14(24(31)32)3-4-16-13(11)5-6-26(16,17)23)22(30)20(8-19(21)29)36-10-18(25(33)34)27-12(2)28/h8,11,13-14,16-18,23H,3-7,9-10H2,1-2H3,(H,27,28)(H,31,32)(H,33,34)/t11-,13-,14-,16?,17?,18+,23-,26-/m1/s1

Standard InChI Key:  CELGBPNSVHKPLO-FRRCERCKSA-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: 517.60

Molecular Weight (Monoisotopic): 517.1770

AlogP: 2.20

#Rotatable Bonds: 6

Polar Surface Area: 147.07

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: 1.61

CX LogD: -4.84

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: 1.57

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