ID: ALA5083714

Max Phase: Preclinical

Molecular Formula: C40H57N5O11S

Molecular Weight: 815.99

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](OC(=O)CCCc4cn(CCOCCOCCOCCNC(=O)CCCC[C@H]5SC[C@H]6C(=O)NC(=O)[C@@H]56)nn4)CC[C@H](C)[C@@]34O[C@H]4[C@H]12

Standard InChI:  InChI=1S/C40H57N5O11S/c1-24-11-12-30(39(3)21-28-33(25(2)38(50)54-28)35-40(24,39)56-35)55-32(47)10-6-7-26-22-45(44-43-26)14-16-52-18-20-53-19-17-51-15-13-41-31(46)9-5-4-8-29-34-27(23-57-29)36(48)42-37(34)49/h22,24,27-30,33-35H,2,4-21,23H2,1,3H3,(H,41,46)(H,42,48,49)/t24-,27+,28+,29+,30+,33+,34+,35-,39-,40-/m0/s1

Standard InChI Key:  NXCQNAGTRUJJJJ-KIXWVXSCSA-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: 815.99

Molecular Weight (Monoisotopic): 815.3775

AlogP: 2.32

#Rotatable Bonds: 22

Polar Surface Area: 198.80

Molecular Species: NEUTRAL

HBA: 15

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.10

CX Basic pKa: 0.30

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.06

Np Likeness Score: 0.56

References

1. Wei M, Zhou Y, Li C, Yang Y, Liu T, Liu Y, Wei Y, Liu N, Liu S, Wang Q, Cao S, Sun Y, Sheng P, Lu C, Yang C, Liu X, Yang G..  (2021)  5α-Epoxyalantolactone Inhibits Metastasis of Triple-Negative Breast Cancer Cells by Covalently Binding a Conserved Cysteine of Annexin A2.,  64  (17.0): [PMID:34351142] [10.1021/acs.jmedchem.1c00267]

Source

Source(1):

• Scientific Literature