ID: ALA2086789

Max Phase: Preclinical

Molecular Formula: C24H28N2O9S

Molecular Weight: 520.56

Molecule Type: Small molecule

Representations

Synonyms (1): SCH-54292
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=S(=O)(c1ccc(NO)cc1)N(CCOc1ccc2ccccc2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C24H28N2O9S/c27-14-20-21(28)22(29)23(30)24(35-20)26(36(32,33)19-9-6-17(25-31)7-10-19)11-12-34-18-8-5-15-3-1-2-4-16(15)13-18/h1-10,13,20-25,27-31H,11-12,14H2/t20-,21-,22+,23-,24-/m1/s1

Standard InChI Key:  KVPUAIYIBNDBLI-GNADVCDUSA-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: 520.56

Molecular Weight (Monoisotopic): 520.1516

AlogP: 0.51

#Rotatable Bonds: 9

Polar Surface Area: 169.02

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.33

CX Basic pKa: 3.44

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.11

References

1. Wang W, Fang G, Rudolph J..  (2012)  Ras inhibition via direct Ras binding--is there a path forward?,  22  (18): [PMID:22902659] [10.1016/j.bmcl.2012.07.082]

2. Korzeniecki C, Priefer R..  (2021)  Targeting KRAS mutant cancers by preventing signaling transduction in the MAPK pathway.,  211  [PMID:33228976] [10.1016/j.ejmech.2020.113006]

Source

Source(1):

• Scientific Literature