ID: ALA5204999

Max Phase: Preclinical

Molecular Formula: C42H58N2O7

Molecular Weight: 702.93

Representations

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(OCCCN1CCN(C)CC1)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/C42H58N2O7/c1-22(2)26-28-24(49-20-14-15-44-18-16-43(13)17-19-44)21-25-29(32(28)51-36-31(26)34(46)40(7,8)38(48)42(36,11)12)27(23(3)4)30-33(45)39(5,6)37(47)41(9,10)35(30)50-25/h21-23,26-27H,14-20H2,1-13H3/t26-,27+/m0/s1

Standard InChI Key:  QFSYXSHUJLCXNQ-RRPNLBNLSA-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: 702.93

Molecular Weight (Monoisotopic): 702.4244

AlogP: 6.88

#Rotatable Bonds: 7

Polar Surface Area: 102.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.88

CX LogP: 8.13

CX LogD: 7.53

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.22

Np Likeness Score: 0.57

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