(S)-2-((S)-3-([1,1'-biphenyl]-4-yl)-2-((S)-2-(4-aminobutanamido)-3-(5-hydroxy-1H-indol-3-yl)propanamido)propanamido)-6-guanidino-N-(2-((4-(morpholinomethyl)phenyl)amino)-2-oxoethyl)hexanamide

ID: ALA4872754

PubChem CID: 164624754

Max Phase: Preclinical

Molecular Formula: C50H63N11O7

Molecular Weight: 930.12

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(=O)NCC(=O)Nc1ccc(CN2CCOCC2)cc1

Standard InChI:  InChI=1S/C50H63N11O7/c51-21-6-10-45(63)58-44(28-37-30-55-41-20-19-39(62)29-40(37)41)49(67)60-43(27-33-11-15-36(16-12-33)35-7-2-1-3-8-35)48(66)59-42(9-4-5-22-54-50(52)53)47(65)56-31-46(64)57-38-17-13-34(14-18-38)32-61-23-25-68-26-24-61/h1-3,7-8,11-20,29-30,42-44,55,62H,4-6,9-10,21-28,31-32,51H2,(H,56,65)(H,57,64)(H,58,63)(H,59,66)(H,60,67)(H4,52,53,54)/t42-,43-,44-/m0/s1

Standard InChI Key:  YMKPZVOHNMBEAC-KJFLPAQCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872754

   ---

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: 930.12

Molecular Weight (Monoisotopic): 929.4912

AlogP: 2.76

#Rotatable Bonds: 24

Polar Surface Area: 281.91

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.55

CX Basic pKa: 11.69

CX LogP: 1.67

CX LogD: -2.58

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: -0.39

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