ID: ALA5266865

Max Phase: Preclinical

Molecular Formula: C74H102N8O11

Molecular Weight: 1279.67

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]7[C@H](O)C[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/C74H102N8O11/c1-42(53-21-23-55-52-20-19-46-33-50(83)27-29-71(46,3)57(52)36-60(86)73(53,55)5)17-25-62(88)92-40-48-38-81(77-75-48)67-65(44-13-9-7-10-14-44)79(69(67)90)31-32-80-66(45-15-11-8-12-16-45)68(70(80)91)82-39-49(76-78-82)41-93-63(89)26-18-43(2)54-22-24-56-64-58(37-61(87)74(54,56)6)72(4)30-28-51(84)34-47(72)35-59(64)85/h7-16,38-39,42-43,46-47,50-61,64-68,83-87H,17-37,40-41H2,1-6H3/t42-,43-,46-,47+,50-,51-,52+,53-,54-,55+,56+,57+,58+,59-,60+,61+,64+,65-,66-,67+,68+,71+,72+,73-,74-/m1/s1

Standard InChI Key:  ZWEXGBRRWCWXKP-AWCOHIONSA-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: 1279.67

Molecular Weight (Monoisotopic): 1278.7668

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