(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-oxohexanamide

ID: ALA4764893

PubChem CID: 162661496

Max Phase: Preclinical

Molecular Formula: C24H37N3O5

Molecular Weight: 447.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(=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/C24H37N3O5/c1-8-9-20(28)16(4)23(30)26(5)19(14-17-10-12-18(32-7)13-11-17)24(31)27(6)21(15(2)3)22(25)29/h10-13,15-16,19,21H,8-9,14H2,1-7H3,(H2,25,29)/t16-,19-,21+/m1/s1

Standard InChI Key:  BNTAYFBIAPOLHC-BSIFCXSSSA-N

Molfile:  

 
     RDKit          2D

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   13.6090  -21.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9010  -21.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936  -21.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7301  -20.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4393  -20.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1455  -20.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4424  -21.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1516  -21.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1547  -22.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8578  -21.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8547  -20.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1424  -19.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8486  -19.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4332  -19.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5578  -19.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2640  -19.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5609  -20.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8455  -18.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5517  -17.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1362  -17.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8640  -23.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4516  -23.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332  -23.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3239  -22.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 10  9  1  6
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 21 26  1  1
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 15 29  1  6
 17 30  2  0
 18 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764893

   ---

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: 447.58

Molecular Weight (Monoisotopic): 447.2733

AlogP: 2.04

#Rotatable Bonds: 12

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: 2.64

CX LogD: 2.64

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: 0.36

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