ID: ALA5171322

Max Phase: Preclinical

Molecular Formula: C39H52O7

Molecular Weight: 632.84

Representations

Canonical SMILES:  CC(C)CCOc1cc2c(c3c1[C@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O

Standard InChI:  InChI=1S/C39H52O7/c1-18(2)15-16-44-21-17-22-26(24(20(5)6)27-30(40)36(7,8)34(42)38(11,12)32(27)45-22)29-25(21)23(19(3)4)28-31(41)37(9,10)35(43)39(13,14)33(28)46-29/h17-20,23-24H,15-16H2,1-14H3/t23-,24+/m0/s1

Standard InChI Key:  FRFLJIXWDBKHGM-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: 632.84

Molecular Weight (Monoisotopic): 632.3713

AlogP: 8.29

#Rotatable Bonds: 6

Polar Surface Area: 95.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.82

CX LogD: 9.82

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.29

Np Likeness Score: 0.99

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