ID: ALA5281543

Chembl Id: CHEMBL5281543

Max Phase: Preclinical

Molecular Formula: C30H42Cl2N3O4P

Molecular Weight: 610.56

Names and Identifiers

Canonical SMILES:  COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1P(=O)(Oc1ccc4ccccc4c1)N(CCCl)CCCl)[C@@H]23

Standard InChI:  InChI=1S/C30H42Cl2N3O4P/c1-38-29(36)12-4-11-28-27-10-6-18-33-17-5-9-25(30(27)33)22-35(28)40(37,34(19-15-31)20-16-32)39-26-14-13-23-7-2-3-8-24(23)21-26/h2-3,7-8,13-14,21,25,27-28,30H,4-6,9-12,15-20,22H2,1H3/t25-,27+,28+,30-,40?/m0/s1

Standard InChI Key:  RNNIOTANCGVGJT-JXPGPEBHSA-N

Alternative Forms

1. Parent:

   

   ALA5281543

   ---

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: 610.56

Molecular Weight (Monoisotopic): 609.2290

AlogP: 6.62

#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: 4.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: 0.40

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