ID: ALA4648960

Max Phase: Preclinical

Molecular Formula: C32H25NO12

Molecular Weight: 615.55

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1c(ccc(OCC(C)=O)c1O)C4=O

Standard InChI:  InChI=1S/C32H25NO12/c1-14(34)13-44-18-11-10-15-21(26(18)38)27(39)23-22(25(15)37)17(35)12-16-24(23)33-19-8-6-4-5-7-9-20(36)31(16)32(19,45-31)30(2,42)28(40)29(41)43-3/h4-5,10-12,19-20,28,33,35-36,38,40,42H,13H2,1-3H3/b5-4-/t19-,20+,28-,30+,31-,32+/m0/s1

Standard InChI Key:  DSBNSMOLGAFZIH-KQGFGPPRSA-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: 615.55

Molecular Weight (Monoisotopic): 615.1377

AlogP: -0.18

#Rotatable Bonds: 6

Polar Surface Area: 212.45

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.47

CX Basic pKa:

CX LogP: 2.41

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: 1.66

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