ID: ALA5270890

Max Phase: Preclinical

Molecular Formula: C43H42Br2N4O6

Molecular Weight: 870.64

Representations

Canonical SMILES:  Cc1cn(CCCN2C(=O)C(OCc3ccccc3)C2c2ccc(Br)cc2)c(=O)n(CCCN2C(=O)C(OCc3ccccc3)C2c2ccc(Br)cc2)c1=O

Standard InChI:  InChI=1S/C43H42Br2N4O6/c1-29-26-46(22-8-23-47-36(32-14-18-34(44)19-15-32)38(41(47)51)54-27-30-10-4-2-5-11-30)43(53)49(40(29)50)25-9-24-48-37(33-16-20-35(45)21-17-33)39(42(48)52)55-28-31-12-6-3-7-13-31/h2-7,10-21,26,36-39H,8-9,22-25,27-28H2,1H3

Standard InChI Key:  SPDSSCLUHWGBKT-UHFFFAOYSA-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: 870.64

Molecular Weight (Monoisotopic): 868.1471

AlogP: 6.96

#Rotatable Bonds: 16

Polar Surface Area: 103.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.10

Np Likeness Score: -0.38

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