(S)-2-((S)-3-([1,1'-biphenyl]-4-yl)-2-((S)-2-(4-aminobutanamido)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamido)propanamido)-6-guanidinohexanamide

ID: ALA4865286

PubChem CID: 164618800

Max Phase: Preclinical

Molecular Formula: C36H46N10O4

Molecular Weight: 682.83

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]c2ncccc12)NC(=O)CCCN)C(N)=O

Standard InChI:  InChI=1S/C36H46N10O4/c37-17-6-12-31(47)44-30(21-26-22-43-33-27(26)10-7-19-41-33)35(50)46-29(20-23-13-15-25(16-14-23)24-8-2-1-3-9-24)34(49)45-28(32(38)48)11-4-5-18-42-36(39)40/h1-3,7-10,13-16,19,22,28-30H,4-6,11-12,17-18,20-21,37H2,(H2,38,48)(H,41,43)(H,44,47)(H,45,49)(H,46,50)(H4,39,40,42)/t28-,29-,30-/m0/s1

Standard InChI Key:  KIMREWDCHCOGSW-DTXPUJKBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4865286

   ---

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: 682.83

Molecular Weight (Monoisotopic): 682.3703

AlogP: 1.35

#Rotatable Bonds: 19

Polar Surface Area: 246.99

Molecular Species: BASE

HBA: 7

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.15

CX Basic pKa: 11.76

CX LogP: 0.28

CX LogD: -4.17

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.04

Np Likeness Score: -0.17

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