N-(3-(diethylamino)propyl)-1-ethyl-5-(3-(4-(6-hydroxy-6-isopropyl-7-methyloctyloxy)-3-methylphenyl)pentan-3-yl)-1H-pyrrole-2-carboxamide

ID: ALA4778852

PubChem CID: 162660978

Max Phase: Preclinical

Molecular Formula: C38H65N3O3

Molecular Weight: 611.96

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C38H65N3O3/c1-11-37(12-2,35-23-21-33(41(35)15-5)36(42)39-25-19-26-40(13-3)14-4)32-20-22-34(31(10)28-32)44-27-18-16-17-24-38(43,29(6)7)30(8)9/h20-23,28-30,43H,11-19,24-27H2,1-10H3,(H,39,42)

Standard InChI Key:  GXJJYBVCMAYBGJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778852

   ---

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: 611.96

Molecular Weight (Monoisotopic): 611.5026

AlogP: 8.37

#Rotatable Bonds: 21

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: 8.51

CX LogD: 6.11

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.60

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