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

ID: ALA4876759

PubChem CID: 164625762

Max Phase: Preclinical

Molecular Formula: C37H47N9O5

Molecular Weight: 697.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)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/C37H47N9O5/c38-17-6-10-33(48)44-32(20-26-22-43-29-16-15-27(47)21-28(26)29)36(51)46-31(19-23-11-13-25(14-12-23)24-7-2-1-3-8-24)35(50)45-30(34(39)49)9-4-5-18-42-37(40)41/h1-3,7-8,11-16,21-22,30-32,43,47H,4-6,9-10,17-20,38H2,(H2,39,49)(H,44,48)(H,45,50)(H,46,51)(H4,40,41,42)/t30-,31-,32-/m0/s1

Standard InChI Key:  MOVXDFORWPMHKM-CPCREDONSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876759

   ---

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: 697.84

Molecular Weight (Monoisotopic): 697.3700

AlogP: 1.66

#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: 0.82

CX LogD: -3.35

Aromatic Rings: 4

Heavy Atoms: 51

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