Bacillaene B

ID: ALA4584991

PubChem CID: 132602453

Max Phase: Preclinical

Molecular Formula: C40H58N2O11

Molecular Weight: 742.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C/C=C/C=C/C(C)C(=O)O)NC(=O)CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\C=C\CNC(=O)C(CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C40H58N2O11/c1-26(2)23-32(52-40-37(48)36(47)35(46)33(25-43)53-40)38(49)41-22-16-9-7-8-11-17-27(3)18-14-15-19-28(4)31(44)24-34(45)42-30(6)21-13-10-12-20-29(5)39(50)51/h7-21,26,29,31-33,35-37,40,43-44,46-48H,22-25H2,1-6H3,(H,41,49)(H,42,45)(H,50,51)/b8-7-,13-10+,15-14-,16-9+,17-11+,20-12+,27-18+,28-19-,30-21-/t29?,31?,32?,33-,35-,36+,37-,40-/m1/s1

Standard InChI Key:  QJHRJCZWJZGLQY-ILRPWICXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4584991

   ---

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

Calculated Properties

Molecular Weight: 742.91

Molecular Weight (Monoisotopic): 742.4041

AlogP: 3.06

#Rotatable Bonds: 21

Polar Surface Area: 215.11

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.76

CX Basic pKa: ┄

CX LogP: 2.26

CX LogD: -0.33

Aromatic Rings: ┄

Heavy Atoms: 53

QED Weighted: 0.08

Np Likeness Score: 1.58

References

1. Li H, Han X, Zhang J, Dong Y, Xu S, Bao Y, Chen C, Feng Y, Cui Q, Li W..  (2019)  An Effective Strategy for Identification of Highly Unstable Bacillaenes.,  82  (12): [PMID:31773959] [10.1021/acs.jnatprod.9b00609]

Source

Source(1):

• Scientific Literature