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

ID: ALA4776810

PubChem CID: 162642929

Max Phase: Preclinical

Molecular Formula: C31H49N3O3

Molecular Weight: 511.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCC(O)C3CC3)c(C)c2)cn1CC

Standard InChI:  InChI=1S/C31H49N3O3/c1-7-31(8-2,25-15-16-29(23(6)19-25)37-22-28(35)24-13-14-24)26-20-27(34(11-5)21-26)30(36)32-17-12-18-33(9-3)10-4/h15-16,19-21,24,28,35H,7-14,17-18,22H2,1-6H3,(H,32,36)

Standard InChI Key:  ADJBNDZVABXVHL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776810

   ---

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: 511.75

Molecular Weight (Monoisotopic): 511.3774

AlogP: 5.53

#Rotatable Bonds: 16

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: 5.49

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.81

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