N-(2-(diethylamino)ethyl)-1-ethyl-4-(3-(4-(3-hydroxy-3-methylpent-1-yn-1-yl)-3-methylphenyl)pentan-3-yl)-1H-pyrrole-2-carboxamide

ID: ALA4483612

PubChem CID: 155540705

Max Phase: Preclinical

Molecular Formula: C31H49N3O2

Molecular Weight: 495.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)C1CC(C(CC)(CC)c2ccc(C#CC(C)(O)CC)c(C)c2)=CN1CC

Standard InChI:  InChI=1S/C31H49N3O2/c1-9-30(8,36)18-17-25-15-16-26(21-24(25)7)31(10-2,11-3)27-22-28(34(14-6)23-27)29(35)32-19-20-33(12-4)13-5/h15-16,21,23,28,36H,9-14,19-20,22H2,1-8H3,(H,32,35)

Standard InChI Key:  RNYPYXHYDLIBPE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.1037  -10.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947  -11.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 34  1  0
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  1 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483612

   ---

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: 495.75

Molecular Weight (Monoisotopic): 495.3825

AlogP: 5.00

#Rotatable Bonds: 12

Polar Surface Area: 55.81

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.41

CX Basic pKa: 9.11

CX LogP: 5.54

CX LogD: 3.01

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -0.51

References

1. Wang C, Wang B, Hou S, Xue L, Kang Z, Du J, Li Y, Liu X, Wang Q, Zhang C..  (2019)  Discovery of novel nonsteroidal VDR agonists with novel diarylmethane skeleton for the treatment of breast cancer.,  163  [PMID:30579121] [10.1016/j.ejmech.2018.12.024]

Source

Source(1):

• Scientific Literature