(S)-2-((S)-2-(4-fluoro-1H-indole-2-carboxamido)-3-(4-hydroxy-3-iodophenyl)propanamido)-5-guanidinopentanoic acid

ID: ALA4851618

Chembl Id: CHEMBL4851618

PubChem CID: 164616759

Max Phase: Preclinical

Molecular Formula: C24H26FIN6O5

Molecular Weight: 624.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O

Standard InChI:  InChI=1S/C24H26FIN6O5/c25-14-3-1-4-16-13(14)11-19(30-16)22(35)32-18(10-12-6-7-20(33)15(26)9-12)21(34)31-17(23(36)37)5-2-8-29-24(27)28/h1,3-4,6-7,9,11,17-18,30,33H,2,5,8,10H2,(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29)/t17-,18-/m0/s1

Standard InChI Key:  ZJRVNTQPMGMJOH-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA4851618

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 624.41

Molecular Weight (Monoisotopic): 624.0993

AlogP: 1.79

#Rotatable Bonds: 11

Polar Surface Area: 193.42

Molecular Species: ZWITTERION

HBA: 5

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.30

CX Basic pKa: 11.77

CX LogP: 0.44

CX LogD: 0.40

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.07

Np Likeness Score: -0.19

References

1. Gironda-Martínez A, Gorre ÉMD, Prati L, Gosalbes JF, Dakhel S, Cazzamalli S, Samain F, Donckele EJ, Neri D..  (2021)  Identification and Validation of New Interleukin-2 Ligands Using DNA-Encoded Libraries.,  64  (23.0): [PMID:34821503] [10.1021/acs.jmedchem.1c01693]

Source

Source(1):

• Scientific Literature