ID: ALA5278555

Chembl Id: CHEMBL5278555

Max Phase: Preclinical

Molecular Formula: C26H39Cl3N3O4P

Molecular Weight: 594.95

Names and Identifiers

Canonical SMILES:  COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1P(=O)(Oc1cccc(Cl)c1)N(CCCl)CCCl)[C@@H]23

Standard InChI:  InChI=1S/C26H39Cl3N3O4P/c1-35-25(33)11-3-10-24-23-9-5-15-30-14-4-6-20(26(23)30)19-32(24)37(34,31(16-12-27)17-13-28)36-22-8-2-7-21(29)18-22/h2,7-8,18,20,23-24,26H,3-6,9-17,19H2,1H3/t20-,23+,24+,26-,37?/m0/s1

Standard InChI Key:  VYWABHJKRYSKEW-CZJZZNGNSA-N

Alternative Forms

1. Parent:

   

   ALA5278555

   ---

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

Calculated Properties

Molecular Weight: 594.95

Molecular Weight (Monoisotopic): 593.1744

AlogP: 6.12

#Rotatable Bonds: 12

Polar Surface Area: 62.32

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.41

CX LogP: 4.28

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: 0.22

References

1. Li Y, Wang G, Liu J, Ouyang L..  (2020)  Quinolizidine alkaloids derivatives from Sophora alopecuroides Linn: Bioactivities, structure-activity relationships and preliminary molecular mechanisms.,  188  [PMID:31884408] [10.1016/j.ejmech.2019.111972]

Source

Source(1):

• Scientific Literature