ID: ALA4746727

Max Phase: Preclinical

Molecular Formula: C39H44N4O3

Molecular Weight: 616.81

Molecule Type: Unknown

Representations

Canonical SMILES:  C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4ccc(N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C39H44N4O3/c1-3-39(46)19-17-32-30-14-11-26-10-13-28(25-31(26)29(30)16-18-38(32,39)2)41-21-23-42(24-22-41)37(45)35-9-6-20-43(35)36(44)34-15-12-27-7-4-5-8-33(27)40-34/h1,4-5,7-8,10,12-13,15,25,29-30,32,35,46H,6,9,11,14,16-24H2,2H3/t29-,30+,32-,35-,38-,39-/m0/s1

Standard InChI Key:  VNCAUMSRLDWTJR-FXNGKSHUSA-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: 616.81

Molecular Weight (Monoisotopic): 616.3413

AlogP: 5.41

#Rotatable Bonds: 3

Polar Surface Area: 76.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.83

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.40

Np Likeness Score: -0.37

References

1. Maltais R,Perreault M,Roy J,Poirier D.  (2020)  Minor chemical modifications of the aminosteroid derivative RM-581 lead to major impact on its anticancer activity, metabolic stability and aqueous solubility.,  188  [PMID:31893547] [10.1016/j.ejmech.2019.111990]

Source

Source(1):

• Scientific Literature