ID: ALA5185265

Max Phase: Preclinical

Molecular Formula: C84H125N33O15Se

Molecular Weight: 1916.10

Representations

Canonical SMILES:  C[C@@H](NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)[se]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN(C)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1)C(N)=O

Standard InChI:  InChI=1S/C84H125N33O15Se/c1-45(107-65(118)23-6-5-8-33-99-75(127)64-31-30-63(133-64)53-32-40-106-84(98)115-53)68(120)109-55(17-10-34-100-78(86)87)70(122)111-57(19-12-36-102-80(90)91)72(124)113-59(21-14-38-104-82(94)95)74(126)114-60(22-15-39-105-83(96)97)73(125)112-58(20-13-37-103-81(92)93)71(123)110-56(18-11-35-101-79(88)89)69(121)108-54(67(85)119)16-7-9-41-117(4)48-26-29-51-62(44-48)132-61-43-47(116(2)3)25-28-50(61)66(51)49-27-24-46(76(128)129)42-52(49)77(130)131/h24-32,40,42-45,54-60H,5-23,33-39,41H2,1-4H3,(H38-,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/t45-,54-,55-,56-,57-,58-,59-,60-/m1/s1

Standard InChI Key:  OPNZIIAXRCLRJR-SQIMYGGZSA-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: 1916.10

Molecular Weight (Monoisotopic): 1915.9198

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