Efrotomycin B1

ID: ALA5218842

Chembl Id: CHEMBL5218842

PubChem CID: 168298083

Max Phase: Preclinical

Molecular Formula: C44H62N2O11

Molecular Weight: 794.98

Names and Identifiers

Canonical SMILES:  C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H](O)[C@@H](O)/C=C\C=C\C=C\C=C(/C)C(=O)c2c(O)ccn(C)c2=O)[C@H](O)[C@H](O)C1(C)C

Standard InChI:  InChI=1S/C44H62N2O11/c1-10-12-16-24-34-43(6,7)39(51)40(52)44(55,57-34)31(11-2)41(53)45-26-20-19-22-29(4)38(56-9)30(5)37(50)33(48)23-18-15-13-14-17-21-28(3)36(49)35-32(47)25-27-46(8)42(35)54/h10,12-25,27,30-31,33-34,37-40,47-48,50-52,55H,11,26H2,1-9H3,(H,45,53)/b12-10-,15-13+,17-14+,20-19+,23-18-,24-16+,28-21+,29-22+/t30-,31+,33-,34-,37-,38+,39-,40+,44+/m0/s1

Standard InChI Key:  BWOIYNRPVGAOEB-XWFADXLSSA-N

Alternative Forms

1. Parent:

   

   ALA5218842

   ---

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

Calculated Properties

Molecular Weight: 794.98

Molecular Weight (Monoisotopic): 794.4354

AlogP: 3.87

#Rotatable Bonds: 19

Polar Surface Area: 208.01

Molecular Species: NEUTRAL

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.52

CX Basic pKa: ┄

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.06

Np Likeness Score: 1.78

References

1. Fang C, Zhang Q, Zhang W, Zhang C, Zhu Y..  (2022)  Discovery of Efrotomycin Congeners and Heterologous Expression-Based Insights into the Self-Resistance Mechanism.,  85  (12.0): [PMID:36445346] [10.1021/acs.jnatprod.2c00986]

Source

Source(1):

• Scientific Literature