ID: ALA5267423

Max Phase: Preclinical

Molecular Formula: C26H34N2O

Molecular Weight: 390.57

Representations

Canonical SMILES:  C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN[C@H](c4ccccc4)[C@H]3C[C@@H]12

Standard InChI:  InChI=1S/C26H34N2O/c1-25-12-10-18(29)14-17(25)8-9-19-21(25)11-13-26(2)22(19)15-20-23(27-28-24(20)26)16-6-4-3-5-7-16/h3-7,17,19-23,27H,8-15H2,1-2H3/t17-,19+,20+,21-,22-,23+,25-,26-/m0/s1

Standard InChI Key:  NPISPMSOWHVYBS-MNQDXDSJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 390.57

Molecular Weight (Monoisotopic): 390.2671

AlogP: 5.52

#Rotatable Bonds: 1

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.82

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: 1.51

References

1. Adhikari N, Baidya SK, Jha T..  (2020)  Effective anti-aromatase therapy to battle against estrogen-mediated breast cancer: Comparative SAR/QSAR assessment on steroidal aromatase inhibitors.,  208  [PMID:33017749] [10.1016/j.ejmech.2020.112845]

Source

Source(1):

• Scientific Literature