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

ID: ALA4869466

PubChem CID: 164619373

Max Phase: Preclinical

Molecular Formula: C38H49N9O6

Molecular Weight: 727.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)CCCN)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)cc1

Standard InChI:  InChI=1S/C38H49N9O6/c1-53-33-9-3-2-7-27(33)24-13-11-23(12-14-24)19-31(36(51)46-30(35(40)50)8-4-5-18-43-38(41)42)47-37(52)32(45-34(49)10-6-17-39)20-25-22-44-29-16-15-26(48)21-28(25)29/h2-3,7,9,11-16,21-22,30-32,44,48H,4-6,8,10,17-20,39H2,1H3,(H2,40,50)(H,45,49)(H,46,51)(H,47,52)(H4,41,42,43)/t30-,31-,32-/m0/s1

Standard InChI Key:  QGJLIYKWPCXEKI-CPCREDONSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869466

   ---

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: 727.87

Molecular Weight (Monoisotopic): 727.3806

AlogP: 1.67

#Rotatable Bonds: 20

Polar Surface Area: 263.56

Molecular Species: BASE

HBA: 8

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.55

CX Basic pKa: 11.78

CX LogP: 0.65

CX LogD: -3.51

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.04

Np Likeness Score: 0.13

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