ID: ALA5291465

Max Phase: Preclinical

Molecular Formula: C74H102N8O10

Molecular Weight: 1263.68

Representations

Canonical SMILES:  C[C@H](CCC(=O)OCc1cn([C@@H]2C(=O)N(CCN3C(=O)[C@@H](n4cc(COC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7CC[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)nn4)[C@H]3c3ccccc3)[C@@H]2c2ccccc2)nn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Standard InChI:  InChI=1S/C74H102N8O10/c1-43(55-23-25-57-53-21-19-47-35-51(83)29-31-71(47,3)59(53)37-61(85)73(55,57)5)17-27-63(87)91-41-49-39-81(77-75-49)67-65(45-13-9-7-10-14-45)79(69(67)89)33-34-80-66(46-15-11-8-12-16-46)68(70(80)90)82-40-50(76-78-82)42-92-64(88)28-18-44(2)56-24-26-58-54-22-20-48-36-52(84)30-32-72(48,4)60(54)38-62(86)74(56,58)6/h7-16,39-40,43-44,47-48,51-62,65-68,83-86H,17-38,41-42H2,1-6H3/t43-,44-,47-,48-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,65-,66-,67+,68+,71+,72+,73-,74-/m1/s1

Standard InChI Key:  VYCWAOBGZBJDAG-ZXKAVVQPSA-N

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

Properties

Molecular Weight: 1263.68

Molecular Weight (Monoisotopic): 1262.7719

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Fu DJ, Zhang YF, Chang AQ, Li J..  (2020)  β-Lactams as promising anticancer agents: Molecular hybrids, structure activity relationships and potential targets.,  201  [PMID:32592915] [10.1016/j.ejmech.2020.112510]

Source

Source(1):

• Scientific Literature