1-ethyl-5-(3-(4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl)pentan-3-yl)-N-(3-morpholinopropyl)-1H-pyrrole-2-carboxamide

ID: ALA4777179

PubChem CID: 162643887

Max Phase: Preclinical

Molecular Formula: C31H49N3O4

Molecular Weight: 527.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCCC(C)(C)O)c(C)c1

Standard InChI:  InChI=1S/C31H49N3O4/c1-7-31(8-2,25-11-13-27(24(4)23-25)38-20-15-30(5,6)36)28-14-12-26(34(28)9-3)29(35)32-16-10-17-33-18-21-37-22-19-33/h11-14,23,36H,7-10,15-22H2,1-6H3,(H,32,35)

Standard InChI Key:  WLJIEACJNZCWQI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
   32.5747  -18.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9913  -19.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4036  -18.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8524  -18.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8511  -19.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5660  -19.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2824  -19.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2795  -18.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5642  -17.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5658  -20.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1364  -19.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9925  -17.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7085  -18.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8015  -19.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6091  -19.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0189  -18.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4645  -18.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8410  -18.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3285  -19.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1737  -17.7886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4037  -17.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5746  -17.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4150  -16.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4410  -16.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9938  -17.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3265  -16.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4222  -19.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7075  -19.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2786  -19.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6332  -17.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4169  -16.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1465  -16.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4793  -16.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.3004  -16.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6335  -15.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1492  -14.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3279  -14.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9908  -15.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
  5 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 18 19  2  0
 18 20  1  0
 16 18  1  0
 12 21  1  0
 12 22  1  0
 22 23  1  0
 21 24  1  0
 20 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 17 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777179

   ---

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: 527.75

Molecular Weight (Monoisotopic): 527.3723

AlogP: 4.91

#Rotatable Bonds: 14

Polar Surface Area: 75.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.03

CX LogP: 4.40

CX LogD: 4.25

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -0.90

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