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

ID: ALA4868727

PubChem CID: 164618472

Max Phase: Preclinical

Molecular Formula: C36H45N9O4

Molecular Weight: 667.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C36H45N9O4/c1-22(37)33(47)44-31(20-26-21-42-28-12-6-5-11-27(26)28)35(49)45-30(19-23-14-16-25(17-15-23)24-9-3-2-4-10-24)34(48)43-29(32(38)46)13-7-8-18-41-36(39)40/h2-6,9-12,14-17,21-22,29-31,42H,7-8,13,18-20,37H2,1H3,(H2,38,46)(H,43,48)(H,44,47)(H,45,49)(H4,39,40,41)/t22-,29-,30-,31-/m0/s1

Standard InChI Key:  MJQMJOFZABKYKJ-RHFBVIABSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4868727

   ---

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: 667.81

Molecular Weight (Monoisotopic): 667.3595

AlogP: 1.56

#Rotatable Bonds: 17

Polar Surface Area: 234.10

Molecular Species: BASE

HBA: 6

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.15

CX Basic pKa: 11.80

CX LogP: 1.19

CX LogD: -1.58

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.05

Np Likeness Score: -0.04

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