NA

ID: ALA4176148

Chembl Id: CHEMBL4176148

PubChem CID: 134212578

Max Phase: Preclinical

Molecular Formula: C35H29NO17S4

Molecular Weight: 863.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(S(=O)(=O)Nc2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1

Standard InChI:  InChI=1S/C35H29NO17S4/c37-31-18-5-20-11-28(55(45,46)47)13-22(32(20)38)7-24-15-30(57(51,52)53)16-25(34(24)40)8-23-14-29(56(48,49)50)12-21(33(23)39)6-19(31)10-26(9-18)36-54(43,44)27-3-1-17(2-4-27)35(41)42/h1-4,9-16,36-40H,5-8H2,(H,41,42)(H,45,46,47)(H,48,49,50)(H,51,52,53)

Standard InChI Key:  JSZMPNBCMSNMSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4176148

   ---

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: 863.88

Molecular Weight (Monoisotopic): 863.0318

AlogP: 3.42

#Rotatable Bonds: 7

Polar Surface Area: 327.50

Molecular Species: ACID

HBA: 13

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.91

CX Basic pKa: ┄

CX LogP: 4.84

CX LogD: -5.74

Aromatic Rings: 5

Heavy Atoms: 57

QED Weighted: 0.08

Np Likeness Score: -0.34

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