ID: ALA4797299

Max Phase: Preclinical

Molecular Formula: C28H31BrN4O8

Molecular Weight: 631.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(O)Cn1cc(CN2CCc3c(Br)c4c(c(OC)c3[C@@H]2[C@H]2OC(=O)c3c2ccc(OC)c3OC)OCO4)nn1

Standard InChI:  InChI=1S/C28H31BrN4O8/c1-5-15(34)12-33-11-14(30-31-33)10-32-9-8-16-19(25(38-4)27-26(21(16)29)39-13-40-27)22(32)23-17-6-7-18(36-2)24(37-3)20(17)28(35)41-23/h6-7,11,15,22-23,34H,5,8-10,12-13H2,1-4H3/t15?,22-,23+/m1/s1

Standard InChI Key:  LPUZGAZZKFRCQO-YVLFHOQNSA-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: 631.48

Molecular Weight (Monoisotopic): 630.1325

AlogP: 3.58

#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: 13.03

CX Basic pKa: 5.19

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: 0.30

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