3-(4-(2-(4-(5-formyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl)-5-(4-((E)-3-(hexadecylamino)-3-oxoprop-1-en-1-yl)phenyl)-1H-imidazol-4-yl)phenyl)acrylic acid

ID: ALA5269430

Chembl Id: CHEMBL5269430

Max Phase: Preclinical

Molecular Formula: C47H57N5O4

Molecular Weight: 756.00

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(C4=NNC(C=O)C4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C47H57N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32-48-43(54)30-20-35-16-22-38(23-17-35)45-46(39-24-18-36(19-25-39)21-31-44(55)56)50-47(49-45)40-28-26-37(27-29-40)42-33-41(34-53)51-52-42/h16-31,34,41,51H,2-15,32-33H2,1H3,(H,48,54)(H,49,50)(H,55,56)/b30-20+,31-21+

Standard InChI Key:  QJETVAIEYJRBSO-OQIGUVFWSA-N

Alternative Forms

1. Parent:

   

   ALA5269430

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 756.00

Molecular Weight (Monoisotopic): 755.4411

AlogP: 10.38

#Rotatable Bonds: 24

Polar Surface Area: 136.54

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.36

CX Basic pKa: 5.01

CX LogP: 9.90

CX LogD: 7.95

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: -0.18

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature