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

ID: ALA4779132

PubChem CID: 162663782

Max Phase: Preclinical

Molecular Formula: C35H59N3O3

Molecular Weight: 569.88

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H59N3O3/c1-11-34(12-2,29-17-19-31(28(10)25-29)41-24-21-35(40,26(6)7)27(8)9)32-20-18-30(38(32)15-5)33(39)36-22-16-23-37(13-3)14-4/h17-20,25-27,40H,11-16,21-24H2,1-10H3,(H,36,39)

Standard InChI Key:  HWTVDQCBPHLGTI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779132

   ---

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: 569.88

Molecular Weight (Monoisotopic): 569.4556

AlogP: 7.20

#Rotatable Bonds: 18

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: 7.11

CX LogD: 4.70

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.66

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