ID: ALA4748834

Max Phase: Preclinical

Molecular Formula: C41H48N4O4

Molecular Weight: 660.86

Molecule Type: Unknown

Representations

Canonical SMILES:  C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)c(CN5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C41H48N4O4/c1-4-41(48)18-16-33-31-13-11-28-25-37(49-3)29(24-32(28)30(31)15-17-40(33,41)2)26-43-20-22-44(23-21-43)39(47)36-10-7-19-45(36)38(46)35-14-12-27-8-5-6-9-34(27)42-35/h1,5-6,8-9,12,14,24-25,30-31,33,36,48H,7,10-11,13,15-23,26H2,2-3H3/t30-,31+,33-,36-,40-,41-/m0/s1

Standard InChI Key:  NVRJGXJWRHPEGJ-VGYYNOETSA-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: 660.86

Molecular Weight (Monoisotopic): 660.3676

AlogP: 5.41

#Rotatable Bonds: 5

Polar Surface Area: 86.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.32

CX LogP: 5.19

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.37

Np Likeness Score: -0.28

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