N-((S)-1-((S)-1-((S)-1-(4-hydroxyphenyl)-3-(methyl(2-(pyridin-2-yl)ethyl)amino)propan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)octanamide

ID: ALA1075861

Chembl Id: CHEMBL1075861

PubChem CID: 46878954

Max Phase: Preclinical

Molecular Formula: C40H53N7O4

Molecular Weight: 695.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(C)CCc1ccccn1

Standard InChI:  InChI=1S/C40H53N7O4/c1-3-4-5-6-10-16-38(49)45-37(26-33-27-41-29-43-33)40(51)46-36(25-30-13-8-7-9-14-30)39(50)44-34(24-31-17-19-35(48)20-18-31)28-47(2)23-21-32-15-11-12-22-42-32/h7-9,11-15,17-20,22,27,29,34,36-37,48H,3-6,10,16,21,23-26,28H2,1-2H3,(H,41,43)(H,44,50)(H,45,49)(H,46,51)/t34-,36-,37-/m0/s1

Standard InChI Key:  DVGMHJCTTBZAAP-RHNUXINZSA-N

Alternative Forms

1. Parent:

   

   ALA1075861

   N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]octanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 695.91

Molecular Weight (Monoisotopic): 695.4159

AlogP: 4.53

#Rotatable Bonds: 22

Polar Surface Area: 152.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.50

CX Basic pKa: 8.34

CX LogP: 4.67

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: -0.35

References

1. Tan KT, Guiu-Rozas E, Bon RS, Guo Z, Delon C, Wetzel S, Arndt S, Alexandrov K, Waldmann H, Goody RS, Wu YW, Blankenfeldt W..  (2009)  Design, synthesis, and characterization of peptide-based rab geranylgeranyl transferase inhibitors.,  52  (24): [PMID:19894725] [10.1021/jm901117d]

Source

Source(1):

• Scientific Literature