N-(3-(diethylamino)propyl)-1-ethyl-5-(3-(4-(2-hydroxy-2-phenylethoxy)-3-methylphenyl)pentan-3-yl)-1H-pyrrole-2-carboxamide

ID: ALA4780535

PubChem CID: 162663492

Max Phase: Preclinical

Molecular Formula: C34H49N3O3

Molecular Weight: 547.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)c3ccccc3)c(C)c2)n1CC

Standard InChI:  InChI=1S/C34H49N3O3/c1-7-34(8-2,28-18-20-31(26(6)24-28)40-25-30(38)27-16-13-12-14-17-27)32-21-19-29(37(32)11-5)33(39)35-22-15-23-36(9-3)10-4/h12-14,16-21,24,30,38H,7-11,15,22-23,25H2,1-6H3,(H,35,39)

Standard InChI Key:  BBOYAMSKXNEOTE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4780535

   ---

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: 547.78

Molecular Weight (Monoisotopic): 547.3774

AlogP: 6.50

#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: 13.67

CX Basic pKa: 9.84

CX LogP: 6.36

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.94

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