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

ID: ALA4872516

PubChem CID: 164623022

Max Phase: Preclinical

Molecular Formula: C37H47N9O4

Molecular Weight: 681.84

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]c2ccccc12)NC(=O)CCCN)C(N)=O

Standard InChI:  InChI=1S/C37H47N9O4/c38-19-8-14-33(47)44-32(22-27-23-43-29-12-5-4-11-28(27)29)36(50)46-31(21-24-15-17-26(18-16-24)25-9-2-1-3-10-25)35(49)45-30(34(39)48)13-6-7-20-42-37(40)41/h1-5,9-12,15-18,23,30-32,43H,6-8,13-14,19-22,38H2,(H2,39,48)(H,44,47)(H,45,49)(H,46,50)(H4,40,41,42)/t30-,31+,32+/m1/s1

Standard InChI Key:  HFNDZCHWNZIJBF-RTOKGZNSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872516

   ---

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: 681.84

Molecular Weight (Monoisotopic): 681.3751

AlogP: 1.95

#Rotatable Bonds: 19

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: 12.21

CX Basic pKa: 11.82

CX LogP: 1.16

CX LogD: -3.32

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.04

Np Likeness Score: 0.00

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