(S)-2-((S)-3-([1,1'-biphenyl]-4-yl)-2-((S)-2-(4-aminobutanamido)-3-(5-hydroxy-1H-indol-3-yl)propanamido)propanamido)-6-aminohexanamide

ID: ALA4874658

PubChem CID: 164625680

Max Phase: Preclinical

Molecular Formula: C36H45N7O5

Molecular Weight: 655.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(N)=O

Standard InChI:  InChI=1S/C36H45N7O5/c37-17-5-4-9-30(34(39)46)42-35(47)31(19-23-11-13-25(14-12-23)24-7-2-1-3-8-24)43-36(48)32(41-33(45)10-6-18-38)20-26-22-40-29-16-15-27(44)21-28(26)29/h1-3,7-8,11-16,21-22,30-32,40,44H,4-6,9-10,17-20,37-38H2,(H2,39,46)(H,41,45)(H,42,47)(H,43,48)/t30-,31-,32-/m0/s1

Standard InChI Key:  UAQQDAYCKBFCNC-CPCREDONSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874658

   ---

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: 655.80

Molecular Weight (Monoisotopic): 655.3482

AlogP: 2.13

#Rotatable Bonds: 18

Polar Surface Area: 218.45

Molecular Species: BASE

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.47

CX Basic pKa: 10.29

CX LogP: 0.56

CX LogD: -3.31

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: 0.10

References

1. Baggio C, Kulinich A, Dennys CN, Rodrigo R, Meyer K, Ethell I, Pellecchia M..  (2021)  NMR-Guided Design of Potent and Selective EphA4 Agonistic Ligands.,  64  (15.0): [PMID:34293864] [10.1021/acs.jmedchem.1c00608]

Source

Source(1):

• Scientific Literature