1-ethyl-4-(3-(4-(2-hydroxypropoxy)-3-methylphenyl)pentan-3-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrrole-2-carboxamide

ID: ALA4779729

PubChem CID: 162662392

Max Phase: Preclinical

Molecular Formula: C28H42N2O4

Molecular Weight: 470.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NCC1CCOCC1

Standard InChI:  InChI=1S/C28H42N2O4/c1-6-28(7-2,23-9-10-26(20(4)15-23)34-19-21(5)31)24-16-25(30(8-3)18-24)27(32)29-17-22-11-13-33-14-12-22/h9-10,15-16,18,21-22,31H,6-8,11-14,17,19H2,1-5H3,(H,29,32)

Standard InChI Key:  AIOGCIZSTAZIIJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.2247  -11.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0856  -10.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0845  -11.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7993  -11.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5157  -11.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.7991  -12.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3698  -11.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2258   -9.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9418  -10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0348  -11.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8424  -11.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2522  -10.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6979   -9.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0743  -10.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6778   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7333   -8.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2271   -9.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5597   -8.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6556  -11.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9408  -11.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1808  -11.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6985  -12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9406  -12.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3783   -8.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7112   -7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2270   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.4057   -7.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0687   -8.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
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  6  7  2  0
  7  2  1  0
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  3  9  1  0
  6 10  1  0
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 10 20  1  0
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  9 25  1  0
 25 26  1  0
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 13 27  1  0
 27 28  1  0
 26 29  1  0
 24 30  1  0
 24 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779729

   ---

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: 470.65

Molecular Weight (Monoisotopic): 470.3145

AlogP: 4.84

#Rotatable Bonds: 11

Polar Surface Area: 72.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.68

References

1. Kang Z,Wang C,Tong Y,Li Y,Gao Y,Hou S,Hao M,Han X,Wang B,Wang Q,Zhang C.  (2021)  Novel Nonsecosteroidal Vitamin D Receptor Modulator Combined with Gemcitabine Enhances Pancreatic Cancer Therapy through Remodeling of the Tumor Microenvironment.,  64  (1.0): [PMID:33381963] [10.1021/acs.jmedchem.0c01197]

Source

Source(1):

• Scientific Literature