(S)-2-((S)-2-((S)-2-(4-aminobutanamido)-3-(5-hydroxy-1H-indol-3-yl)propanamido)-3-(naphthalen-1-yl)propanamido)-6-guanidinohexanamide

ID: ALA4865344

PubChem CID: 164620528

Max Phase: Preclinical

Molecular Formula: C35H45N9O5

Molecular Weight: 671.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(N)=O

Standard InChI:  InChI=1S/C35H45N9O5/c36-15-6-12-31(46)42-29(18-23-20-41-27-14-13-24(45)19-26(23)27)33(48)44-30(17-22-9-5-8-21-7-1-2-10-25(21)22)34(49)43-28(32(37)47)11-3-4-16-40-35(38)39/h1-2,5,7-10,13-14,19-20,28-30,41,45H,3-4,6,11-12,15-18,36H2,(H2,37,47)(H,42,46)(H,43,49)(H,44,48)(H4,38,39,40)/t28-,29-,30-/m0/s1

Standard InChI Key:  UWECIGAYVDGPCF-DTXPUJKBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4865344

   ---

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: 671.80

Molecular Weight (Monoisotopic): 671.3544

AlogP: 1.14

#Rotatable Bonds: 18

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: 0.16

CX LogD: -4.01

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.04

Np Likeness Score: 0.11

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