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

ID: ALA4797535

PubChem CID: 162675957

Max Phase: Preclinical

Molecular Formula: C30H49N3O5

Molecular Weight: 531.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=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/C30H49N3O5/c1-8-9-10-11-12-13-14-15-26(34)22(4)29(36)32(5)25(20-23-16-18-24(38-7)19-17-23)30(37)33(6)27(21(2)3)28(31)35/h16-19,21-22,25,27H,8-15,20H2,1-7H3,(H2,31,35)/t22-,25-,27+/m1/s1

Standard InChI Key:  UCBFZXBZZPUZLC-JBBQQGGESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4797535

   ---

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: 531.74

Molecular Weight (Monoisotopic): 531.3672

AlogP: 4.38

#Rotatable Bonds: 18

Polar Surface Area: 110.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.79

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: 0.40

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