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

ID: ALA4778261

PubChem CID: 162644009

Max Phase: Preclinical

Molecular Formula: C34H57N3O3

Molecular Weight: 555.85

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H57N3O3/c1-9-34(10-2,28-18-20-30(27(6)26-28)40-25-16-14-15-22-33(7,8)39)31-21-19-29(37(31)13-5)32(38)35-23-17-24-36(11-3)12-4/h18-21,26,39H,9-17,22-25H2,1-8H3,(H,35,38)

Standard InChI Key:  XZPSVULHRCKVQH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778261

   ---

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: 555.85

Molecular Weight (Monoisotopic): 555.4400

AlogP: 7.09

#Rotatable Bonds: 19

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: 6.74

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.68

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