(R)-N-((R)-1-(((S)-1-amino-3-methyl-1-oxobutan-2-yl)(methyl)amino)-3-(3,5-dichloro-4-methoxyphenyl)-1-oxopropan-2-yl)-N,2-dimethyl-3-oxodecanamide

ID: ALA4762990

PubChem CID: 162660170

Max Phase: Preclinical

Molecular Formula: C28H43Cl2N3O5

Molecular Weight: 572.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1cc(Cl)c(OC)c(Cl)c1)C(=O)N(C)[C@H](C(N)=O)C(C)C

Standard InChI:  InChI=1S/C28H43Cl2N3O5/c1-8-9-10-11-12-13-23(34)18(4)27(36)32(5)22(28(37)33(6)24(17(2)3)26(31)35)16-19-14-20(29)25(38-7)21(30)15-19/h14-15,17-18,22,24H,8-13,16H2,1-7H3,(H2,31,35)/t18-,22-,24+/m1/s1

Standard InChI Key:  DUMNXJXZBJGEID-XANCMCCPSA-N

Molfile:  

 
     RDKit          2D

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.6677  -26.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665  -27.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746  -28.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842  -27.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814  -26.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728  -26.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585  -28.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511  -27.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876  -26.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968  -26.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030  -26.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999  -27.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937  -28.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091  -28.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122  -29.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9153  -27.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061  -29.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968  -29.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122  -26.9654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999  -25.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9061  -25.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907  -25.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153  -25.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3215  -25.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184  -26.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030  -24.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6092  -24.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938  -24.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215  -29.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091  -30.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907  -29.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814  -29.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753  -29.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660  -29.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598  -29.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506  -29.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609  -28.6099    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9599  -26.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  5  9  1  0
 10  9  1  6
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 11 19  2  0
 11 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  1
 26 27  1  0
 26 28  1  0
 15 29  1  6
 17 30  2  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
  1 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762990

   ---

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: 572.57

Molecular Weight (Monoisotopic): 571.2580

AlogP: 4.91

#Rotatable Bonds: 16

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: 5.63

CX LogD: 5.63

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