ID: ALA5203051

Max Phase: Preclinical

Molecular Formula: C39H47Br4N5O19

Molecular Weight: 1209.44

Representations

Canonical SMILES:  CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)CN(CC(=O)OCOC(C)=O)C(=O)CN(CC(=O)OCOC(C)=O)C(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21

Standard InChI:  InChI=1S/C39H47Br4N5O19/c1-23(49)60-19-64-30(56)14-46(27(53)10-8-6-5-7-9-11-45-18-44-38-36(42)34(40)35(41)37(43)39(38)45)12-28(54)47(15-31(57)65-20-61-24(2)50)13-29(55)48(16-32(58)66-21-62-25(3)51)17-33(59)67-22-63-26(4)52/h18H,5-17,19-22H2,1-4H3

Standard InChI Key:  YYMNASNCVJBROK-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: 1209.44

Molecular Weight (Monoisotopic): 1204.9599

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Lee S, Kim J, Jo J, Chang JW, Sim J, Yun H..  (2021)  Recent advances in development of hetero-bivalent kinase inhibitors.,  216  [PMID:33730624] [10.1016/j.ejmech.2021.113318]

Source

Source(1):

• Scientific Literature