ID: ALA4851767

Max Phase: Preclinical

Molecular Formula: C46H58N6O14

Molecular Weight: 919.00

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4cccc(c4)Oc4cc(ccc4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1

Standard InChI:  InChI=1S/C46H58N6O14/c1-23-40(57)48-24(2)43(60)50(4)31(18-26-11-14-29(63-7)15-12-26)42(59)49-25(3)44(61)52(6)33-20-27-9-8-10-30(17-27)64-35-21-28(19-32(41(58)47-23)51(5)45(33)62)13-16-34(35)65-46-39(56)38(55)37(54)36(22-53)66-46/h8-17,21,23-25,31-33,36-39,46,53-56H,18-20,22H2,1-7H3,(H,47,58)(H,48,57)(H,49,59)/t23-,24+,25+,31+,32-,33+,36-,37-,38+,39-,46+/m1/s1

Standard InChI Key:  GVOYYBUSMVXJDA-UBMUOPSDSA-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: 919.00

Molecular Weight (Monoisotopic): 918.4011

AlogP: -0.98

#Rotatable Bonds: 6

Polar Surface Area: 266.07

Molecular Species: NEUTRAL

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.46

CX Basic pKa:

CX LogP: -0.78

CX LogD: -0.78

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.16

Np Likeness Score: 1.57

References

1. Wang L, Zhang Q, Wang Z, Zhu W, Tan N..  (2021)  Design, synthesis, docking, molecular dynamics and bioevaluation studies on novel N-methylpicolinamide and thienopyrimidine derivatives with inhibiting NF-κB and TAK1 activities: Cheminformatics tools RDKit applied in drug design.,  223  [PMID:34153577] [10.1016/j.ejmech.2021.113576]

Source

Source(1):

• Scientific Literature