N-(3-(diethylamino)propyl)-1-ethyl-4-(3-(4-(3-ethyl-3-hydroxypentyloxy)-3-methylphenyl)pentan-3-yl)-1H-pyrrole-2-carboxamide

ID: ALA4779563

PubChem CID: 162663803

Max Phase: Preclinical

Molecular Formula: C33H55N3O3

Molecular Weight: 541.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)cn1CC

Standard InChI:  InChI=1S/C33H55N3O3/c1-9-32(38,10-2)19-22-39-30-18-17-27(23-26(30)8)33(11-3,12-4)28-24-29(36(15-7)25-28)31(37)34-20-16-21-35(13-5)14-6/h17-18,23-25,38H,9-16,19-22H2,1-8H3,(H,34,37)

Standard InChI Key:  GCHKIPGAZRMDLJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779563

   ---

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: 541.82

Molecular Weight (Monoisotopic): 541.4243

AlogP: 6.70

#Rotatable Bonds: 18

Polar Surface Area: 66.73

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 6.46

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.76

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