(R)-N-((R)-1-(((S)-1-amino-1-oxopropan-2-yl)(methyl)amino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl)-N,2-dimethyl-3-oxodecanamide

ID: ALA4776847

PubChem CID: 162643083

Max Phase: Preclinical

Molecular Formula: C26H41N3O5

Molecular Weight: 475.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C26H41N3O5/c1-7-8-9-10-11-12-23(30)18(2)25(32)29(5)22(26(33)28(4)19(3)24(27)31)17-20-13-15-21(34-6)16-14-20/h13-16,18-19,22H,7-12,17H2,1-6H3,(H2,27,31)/t18-,19+,22-/m1/s1

Standard InChI Key:  ZOIUQLDPKXMLLV-XQBPLPMBSA-N

Molfile:  

 
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   16.3939  -30.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4776847

   ---

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: 475.63

Molecular Weight (Monoisotopic): 475.3046

AlogP: 2.96

#Rotatable Bonds: 15

Polar Surface Area: 110.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.79

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: 0.29

References

1. Natsume N,Ozaki K,Nakajima D,Yokoshima S,Teruya T.  (2020)  Structure-Activity Relationship Study of Majusculamides A and B and Their Analogues on Osteogenic Activity.,  83  (8.0): [PMID:32786886] [10.1021/acs.jnatprod.0c00441]

Source

Source(1):

• Scientific Literature