ID: ALA5200850

Max Phase: Preclinical

Molecular Formula: C39H53NO7

Molecular Weight: 647.85

Representations

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(OCCCN(C)C)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O

Standard InChI:  InChI=1S/C39H53NO7/c1-19(2)23-25-21(45-17-15-16-40(13)14)18-22-26(29(25)47-33-28(23)31(42)37(7,8)35(44)39(33,11)12)24(20(3)4)27-30(41)36(5,6)34(43)38(9,10)32(27)46-22/h18-20,23-24H,15-17H2,1-14H3/t23-,24+/m0/s1

Standard InChI Key:  PDFAASNEZCKSDI-BJKOFHAPSA-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: 647.85

Molecular Weight (Monoisotopic): 647.3822

AlogP: 7.20

#Rotatable Bonds: 7

Polar Surface Area: 99.21

Molecular Species: BASE

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 8.29

CX LogD: 7.10

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.23

Np Likeness Score: 0.83

References

1. Zhang Y, Yang H, Wang FT, Peng X, Liu HY, Li QJ, An LK..  (2022)  Discovery, enantioselective synthesis of myrtucommulone E analogues as tyrosyl-DNA phosphodiesterase 2 inhibitors and their biological activities.,  238  [PMID:35580424] [10.1016/j.ejmech.2022.114445]

Source

Source(1):

• Scientific Literature