ID: ALA4798007

Max Phase: Preclinical

Molecular Formula: C39H45N4O7P

Molecular Weight: 712.78

Molecule Type: Unknown

Representations

Canonical SMILES:  C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OP(=O)(O)O)c(N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C39H45N4O7P/c1-3-39(46)17-15-30-28-12-10-26-23-35(50-51(47,48)49)34(24-29(26)27(28)14-16-38(30,39)2)41-19-21-42(22-20-41)37(45)33-9-6-18-43(33)36(44)32-13-11-25-7-4-5-8-31(25)40-32/h1,4-5,7-8,11,13,23-24,27-28,30,33,46H,6,9-10,12,14-22H2,2H3,(H2,47,48,49)/t27-,28+,30-,33-,38-,39-/m0/s1

Standard InChI Key:  KKWQBKPUGBWOOU-ZNHFHLJTSA-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: 712.78

Molecular Weight (Monoisotopic): 712.3026

AlogP: 4.88

#Rotatable Bonds: 5

Polar Surface Area: 143.74

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.77

CX Basic pKa: 1.29

CX LogP: 4.00

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.25

Np Likeness Score: -0.05

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