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

ID: ALA4879331

PubChem CID: 156899659

Max Phase: Preclinical

Molecular Formula: C53H67N11O8

Molecular Weight: 986.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)[C@H]2CCC[C@H](N)C2)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1

Standard InChI:  InChI=1S/C53H67N11O8/c1-71-47-11-3-2-9-41(47)34-14-12-33(13-15-34)27-45(63-52(70)46(62-49(67)35-7-6-8-37(54)28-35)29-36-31-58-43-21-20-40(65)30-42(36)43)51(69)61-44(10-4-5-22-57-53(55)56)50(68)59-32-48(66)60-38-16-18-39(19-17-38)64-23-25-72-26-24-64/h2-3,9,11-21,30-31,35,37,44-46,58,65H,4-8,10,22-29,32,54H2,1H3,(H,59,68)(H,60,66)(H,61,69)(H,62,67)(H,63,70)(H4,55,56,57)/t35-,37-,44-,45-,46-/m0/s1

Standard InChI Key:  BKRZGEDTWVMFBJ-VOJGZXATSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879331

   ---

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: 986.19

Molecular Weight (Monoisotopic): 985.5174

AlogP: 3.55

#Rotatable Bonds: 22

Polar Surface Area: 291.14

Molecular Species: BASE

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.47

CX Basic pKa: 11.67

CX LogP: 2.65

CX LogD: -1.63

Aromatic Rings: 5

Heavy Atoms: 72

QED Weighted: 0.03

Np Likeness Score: -0.43

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