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

ID: ALA4777711

PubChem CID: 162644247

Max Phase: Preclinical

Molecular Formula: C30H49N3O3

Molecular Weight: 499.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(C)(C)O)c(C)c2)n1CC

Standard InChI:  InChI=1S/C30H49N3O3/c1-9-30(10-2,24-14-16-26(23(6)22-24)36-21-18-29(7,8)35)27-17-15-25(33(27)13-5)28(34)31-19-20-32(11-3)12-4/h14-17,22,35H,9-13,18-21H2,1-8H3,(H,31,34)

Standard InChI Key:  WKIKNQXVYDVRIW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.9039  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777711

   ---

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: 499.74

Molecular Weight (Monoisotopic): 499.3774

AlogP: 5.53

#Rotatable Bonds: 15

Polar Surface Area: 66.73

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 5.27

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.34

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