NA

ID: ALA4168964

Chembl Id: CHEMBL4168964

PubChem CID: 145953688

Max Phase: Preclinical

Molecular Formula: C35H29NO14S3

Molecular Weight: 783.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2)c1ccccc1

Standard InChI:  InChI=1S/C35H29NO14S3/c37-31-19-6-21-12-28(51(42,43)44)14-23(32(21)38)8-25-16-30(53(48,49)50)17-26(34(25)40)9-24-15-29(52(45,46)47)13-22(33(24)39)7-20(31)11-27(10-19)36-35(41)18-4-2-1-3-5-18/h1-5,10-17,37-40H,6-9H2,(H,36,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)

Standard InChI Key:  IQLQXLWUDUABAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4168964

   ---

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

Calculated Properties

Molecular Weight: 783.81

Molecular Weight (Monoisotopic): 783.0750

AlogP: 4.18

#Rotatable Bonds: 5

Polar Surface Area: 273.13

Molecular Species: ACID

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.87

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: -1.38

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.09

Np Likeness Score: -0.36

References

1. Teske KA, Hadden MK..  (2017)  Methyllysine binding domains: Structural insight and small molecule probe development.,  136  [PMID:28478342] [10.1016/j.ejmech.2017.04.047]

Source

Source(1):

• Scientific Literature