ID: ALA4635291

Max Phase: Preclinical

Molecular Formula: C32H23NO11

Molecular Weight: 597.53

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCOc1ccc2c(c1O)C(=O)c1c3c(cc(O)c1C2=O)[C@@]12O[C@@]1([C@](C)(O)[C@@H](O)C(=O)OC)[C@H](C#C/C=C\C#C[C@H]2O)N3

Standard InChI:  InChI=1S/C32H23NO11/c1-4-13-43-18-12-11-15-21(26(18)37)27(38)23-22(25(15)36)17(34)14-16-24(23)33-19-9-7-5-6-8-10-20(35)31(16)32(19,44-31)30(2,41)28(39)29(40)42-3/h1,5-6,11-12,14,19-20,28,33-35,37,39,41H,13H2,2-3H3/b6-5-/t19-,20+,28-,30+,31-,32+/m0/s1

Standard InChI Key:  CKFSRLNTPDHQJR-DNZMGCGRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 597.53

Molecular Weight (Monoisotopic): 597.1271

AlogP: -0.13

#Rotatable Bonds: 5

Polar Surface Area: 195.38

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.46

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: 1.56

References

1. Adhikari A, Teijaro CN, Yan X, Chang CY, Gui C, Liu YC, Crnovcic I, Yang D, Annaval T, Rader C, Shen B..  (2020)  Characterization of TnmH as an O-Methyltransferase Revealing Insights into Tiancimycin Biosynthesis and Enabling a Biocatalytic Strategy To Prepare Antibody-Tiancimycin Conjugates.,  63  (15): [PMID:32658465] [10.1021/acs.jmedchem.0c00799]

Source

Source(1):

• Scientific Literature