(2S,3R)-N-((R)-1-(((S)-1-amino-3-methyl-1-oxobutan-2-yl)(methyl)amino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl)-3-hydroxy-N,2-dimethyldecanamide

ID: ALA4777078

PubChem CID: 162643317

Max Phase: Preclinical

Molecular Formula: C28H47N3O5

Molecular Weight: 505.70

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H47N3O5/c1-8-9-10-11-12-13-24(32)20(4)27(34)30(5)23(18-21-14-16-22(36-7)17-15-21)28(35)31(6)25(19(2)3)26(29)33/h14-17,19-20,23-25,32H,8-13,18H2,1-7H3,(H2,29,33)/t20-,23+,24+,25-/m0/s1

Standard InChI Key:  MSWMRUPSAFXMME-KTJVCJKDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777078

   ---

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: 505.70

Molecular Weight (Monoisotopic): 505.3516

AlogP: 3.39

#Rotatable Bonds: 16

Polar Surface Area: 113.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: 0.66

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