N2-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carbonyl)-N6-(4-(4-iodophenyl)butanoyl)lysine

ID: ALA5269304

Chembl Id: CHEMBL5269304

Max Phase: Preclinical

Molecular Formula: C37H33IN2O9

Molecular Weight: 776.58

Names and Identifiers

Canonical SMILES:  O=C(CCCc1ccc(I)cc1)NCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O

Standard InChI:  InChI=1S/C37H33IN2O9/c38-23-10-7-21(8-11-23)4-3-6-33(43)39-17-2-1-5-30(35(45)46)40-34(44)22-9-14-27-26(18-22)36(47)49-37(27)28-15-12-24(41)19-31(28)48-32-20-25(42)13-16-29(32)37/h7-16,18-20,30,41-42H,1-6,17H2,(H,39,43)(H,40,44)(H,45,46)

Standard InChI Key:  OFSJPZMJFIILMS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269304

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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: 776.58

Molecular Weight (Monoisotopic): 776.1231

AlogP: 5.76

#Rotatable Bonds: 12

Polar Surface Area: 171.49

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.11

CX Basic pKa: ┄

CX LogP: 6.34

CX LogD: 2.86

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.07

Np Likeness Score: -0.09

References

1. Zorzi A, Linciano S, Angelini A..  (2019)  Non-covalent albumin-binding ligands for extending the circulating half-life of small biotherapeutics.,  10  (7.0): [PMID:31391879] [10.1039/C9MD00018F]

Source

Source(1):

• Scientific Literature