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

ID: ALA4870110

PubChem CID: 164624273

Max Phase: Preclinical

Molecular Formula: C38H49N9O5

Molecular Weight: 711.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)cc2)cc1

Standard InChI:  InChI=1S/C38H49N9O5/c1-23-7-11-25(12-8-23)26-13-9-24(10-14-26)19-32(36(51)46-31(35(40)50)5-2-3-18-43-38(41)42)47-37(52)33(45-34(49)6-4-17-39)20-27-22-44-30-16-15-28(48)21-29(27)30/h7-16,21-22,31-33,44,48H,2-6,17-20,39H2,1H3,(H2,40,50)(H,45,49)(H,46,51)(H,47,52)(H4,41,42,43)/t31-,32-,33-/m0/s1

Standard InChI Key:  FTJPJPLFVVEFSY-ZDCRTTOTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870110

   ---

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: 711.87

Molecular Weight (Monoisotopic): 711.3857

AlogP: 1.97

#Rotatable Bonds: 19

Polar Surface Area: 254.33

Molecular Species: BASE

HBA: 7

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.55

CX Basic pKa: 11.83

CX LogP: 1.33

CX LogD: -2.84

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: 0.09

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