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

ID: ALA4870758

PubChem CID: 164621550

Max Phase: Preclinical

Molecular Formula: C38H49N9O5

Molecular Weight: 711.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(C[C@H](NC(=O)CCCN)C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)c[nH]c2c1

Standard InChI:  InChI=1S/C38H49N9O5/c1-52-28-16-17-29-27(23-44-31(29)22-28)21-33(45-34(48)11-7-18-39)37(51)47-32(20-24-12-14-26(15-13-24)25-8-3-2-4-9-25)36(50)46-30(35(40)49)10-5-6-19-43-38(41)42/h2-4,8-9,12-17,22-23,30,32-33,44H,5-7,10-11,18-21,39H2,1H3,(H2,40,49)(H,45,48)(H,46,50)(H,47,51)(H4,41,42,43)/t30-,32-,33-/m0/s1

Standard InChI Key:  MDHSSTAAIFVRKT-RGRQWMLTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870758

   ---

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: 711.87

Molecular Weight (Monoisotopic): 711.3857

AlogP: 1.96

#Rotatable Bonds: 20

Polar Surface Area: 243.33

Molecular Species: BASE

HBA: 7

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.10

CX Basic pKa: 11.78

CX LogP: 0.98

CX LogD: -3.47

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: -0.01

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