(1S,3S)-N-((S)-1-(((S)-3-([1,1'-biphenyl]-4-yl)-1-(((S)-1-amino-6-guanidino-1-oxohexan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl)-3-aminocyclopentane-1-carboxamide

ID: ALA4863427

PubChem CID: 164624888

Max Phase: Preclinical

Molecular Formula: C39H49N9O5

Molecular Weight: 723.88

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)[C@H]1CC[C@H](N)C1)C(N)=O

Standard InChI:  InChI=1S/C39H49N9O5/c40-28-14-13-26(19-28)36(51)47-34(20-27-22-45-31-16-15-29(49)21-30(27)31)38(53)48-33(18-23-9-11-25(12-10-23)24-6-2-1-3-7-24)37(52)46-32(35(41)50)8-4-5-17-44-39(42)43/h1-3,6-7,9-12,15-16,21-22,26,28,32-34,45,49H,4-5,8,13-14,17-20,40H2,(H2,41,50)(H,46,52)(H,47,51)(H,48,53)(H4,42,43,44)/t26-,28-,32-,33-,34-/m0/s1

Standard InChI Key:  CZXSIMNTCWVYQC-ZKMGGTLUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4863427

   ---

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: 723.88

Molecular Weight (Monoisotopic): 723.3857

AlogP: 2.05

#Rotatable Bonds: 17

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: 9.47

CX Basic pKa: 11.81

CX LogP: 1.36

CX LogD: -2.94

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.04

Np Likeness Score: 0.07

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