ID: ALA5204345

Max Phase: Preclinical

Molecular Formula: C25H30Cl2N2O6

Molecular Weight: 525.43

Representations

Canonical SMILES:  CC(=O)c1nncc2c1C(=O)C1=C(OC(C)(C)[C@H](Cl)C1=O)[C@]2(O)C[C@H]1C(C)(C)[C@@H](Cl)CC[C@]1(C)O

Standard InChI:  InChI=1S/C25H30Cl2N2O6/c1-11(30)17-15-12(10-28-29-17)25(34,9-13-22(2,3)14(26)7-8-24(13,6)33)21-16(18(15)31)19(32)20(27)23(4,5)35-21/h10,13-14,20,33-34H,7-9H2,1-6H3/t13-,14-,20+,24-,25-/m0/s1

Standard InChI Key:  BTBFMWHAKOQBJT-QZJKUWAISA-N

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

Properties

Molecular Weight: 525.43

Molecular Weight (Monoisotopic): 524.1481

AlogP: 3.49

#Rotatable Bonds: 3

Polar Surface Area: 126.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.16

CX Basic pKa:

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: 1.31

References

1. Gozari M, Alborz M, El-Seedi HR, Jassbi AR..  (2021)  Chemistry, biosynthesis and biological activity of terpenoids and meroterpenoids in bacteria and fungi isolated from different marine habitats.,  210  [PMID:33160760] [10.1016/j.ejmech.2020.112957]

Source

Source(1):

• Scientific Literature