ID: ALA4441744

Max Phase: Preclinical

Molecular Formula: C34H53N3O2

Molecular Weight: 535.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CCNC(=O)C1CC=C(C(CC)(CC)c2ccc(C#CC(O)C3CCCCC3)c(C)c2)N1CC

Standard InChI:  InChI=1S/C34H53N3O2/c1-7-34(8-2,32-22-20-30(37(32)11-5)33(39)35-23-24-36(9-3)10-4)29-19-17-27(26(6)25-29)18-21-31(38)28-15-13-12-14-16-28/h17,19,22,25,28,30-31,38H,7-16,20,23-24H2,1-6H3,(H,35,39)

Standard InChI Key:  SPPGNHDASBCVQM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 535.82

Molecular Weight (Monoisotopic): 535.4138

AlogP: 5.78

#Rotatable Bonds: 12

Polar Surface Area: 55.81

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.25

CX Basic pKa: 9.18

CX LogP: 6.56

CX LogD: 3.67

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.44

References

1. Wang C, Wang B, Hou S, Xue L, Kang Z, Du J, Li Y, Liu X, Wang Q, Zhang C..  (2019)  Discovery of novel nonsteroidal VDR agonists with novel diarylmethane skeleton for the treatment of breast cancer.,  163  [PMID:30579121] [10.1016/j.ejmech.2018.12.024]

Source

Source(1):

• Scientific Literature