ID: ALA4129912

Max Phase: Preclinical

Molecular Formula: C32H26BrNO11

Molecular Weight: 680.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN3C(=O)C(=O)c5c(Br)cccc53)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C32H26BrNO11/c1-39-22-7-14(8-23(40-2)30(22)41-3)25-15-9-20-21(44-13-43-20)10-16(15)29(17-12-42-32(38)26(17)25)45-24(35)11-34-19-6-4-5-18(33)27(19)28(36)31(34)37/h4-10,17,25-26,29H,11-13H2,1-3H3/t17-,25+,26-,29-/m0/s1

Standard InChI Key:  FBAPRKXXBMBQMY-YNHBZXDASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 680.46

Molecular Weight (Monoisotopic): 679.0689

AlogP: 3.95

#Rotatable Bonds: 7

Polar Surface Area: 136.13

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.27

Np Likeness Score: 0.70

References

1. Wang J, Long L, Chen Y, Xu Y, Zhang L..  (2018)  Design, synthesis and antineoplastic activity of novel hybrids of podophyllotoxin and indirubin against human leukaemia cancer cells as multifunctional anti-MDR agents.,  28  (10): [PMID:29678463] [10.1016/j.bmcl.2018.04.019]

2. Zhang X, Rakesh KP, Shantharam CS, Manukumar HM, Asiri AM, Marwani HM, Qin HL..  (2018)  Podophyllotoxin derivatives as an excellent anticancer aspirant for future chemotherapy: A key current imminent needs.,  26  (2): [PMID:29269253] [10.1016/j.bmc.2017.11.026]

3. Kerru N, Singh P, Koorbanally N, Raj R, Kumar V..  (2017)  Recent advances (2015-2016) in anticancer hybrids.,  142  [PMID:28760313] [10.1016/j.ejmech.2017.07.033]

Source

Source(1):

• Scientific Literature