ID: ALA5200727

Max Phase: Preclinical

Molecular Formula: C34H42O7

Molecular Weight: 562.70

Representations

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(O)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/C34H42O7/c1-14(2)18-20-16(35)13-17-21(24(20)41-28-22(18)25(36)31(5,6)30(39)34(28,11)12)19(15(3)4)23-26(37)32(7,8)29(38)33(9,10)27(23)40-17/h13-15,18-19,35H,1-12H3/t18-,19+/m0/s1

Standard InChI Key:  MIQPMWFBOGXIFA-RBUKOAKNSA-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: 562.70

Molecular Weight (Monoisotopic): 562.2931

AlogP: 6.57

#Rotatable Bonds: 2

Polar Surface Area: 106.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.21

CX Basic pKa:

CX LogP: 8.06

CX LogD: 8.00

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.41

Np Likeness Score: 1.21

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