ID: ALA5189949

Max Phase: Preclinical

Molecular Formula: C37H48O7

Molecular Weight: 604.78

Representations

Canonical SMILES:  CC(C)Oc1cc2c(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/C37H48O7/c1-16(2)21-23-19(42-18(5)6)15-20-24(27(23)44-31-26(21)29(39)35(9,10)33(41)37(31,13)14)22(17(3)4)25-28(38)34(7,8)32(40)36(11,12)30(25)43-20/h15-18,21-22H,1-14H3/t21-,22+/m0/s1

Standard InChI Key:  JVINRIYQVPLOFZ-FCHUYYIVSA-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: 604.78

Molecular Weight (Monoisotopic): 604.3400

AlogP: 7.65

#Rotatable Bonds: 4

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: 8.98

CX LogD: 8.98

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.33

Np Likeness Score: 0.88

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