ID: ALA4754682

Max Phase: Preclinical

Molecular Formula: C28H32N4O8

Molecular Weight: 552.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(O)Cn1cc(CN2CCc3cc4c(c(OC)c3[C@@H]2[C@H]2OC(=O)c3c2ccc(OC)c3OC)OCO4)nn1

Standard InChI:  InChI=1S/C28H32N4O8/c1-5-17(33)13-32-12-16(29-30-32)11-31-9-8-15-10-20-26(39-14-38-20)27(37-4)21(15)23(31)24-18-6-7-19(35-2)25(36-3)22(18)28(34)40-24/h6-7,10,12,17,23-24,33H,5,8-9,11,13-14H2,1-4H3/t17?,23-,24+/m1/s1

Standard InChI Key:  FBFVZZNGXOORCS-ZCWDRPESSA-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: 552.58

Molecular Weight (Monoisotopic): 552.2220

AlogP: 2.81

#Rotatable Bonds: 9

Polar Surface Area: 126.63

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.06

CX Basic pKa: 5.26

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: 0.34

References

1. Nemati F,Salehi P,Bararjanian M,Hadian N,Mohebbi M,Lauro G,Ruggiero D,Terracciano S,Bifulco G,Bruno I.  (2020)  Discovery of noscapine derivatives as potential β-tubulin inhibitors.,  30  (20.0): [PMID:32784088] [10.1016/j.bmcl.2020.127489]

Source

Source(1):

• Scientific Literature