ID: ALA5199965

Max Phase: Preclinical

Molecular Formula: C78H119FN12O34

Molecular Weight: 1787.86

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(COCCC(=O)NCCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CNC(=O)CCCOc2ccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc3c2)O[C@H](CO)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C78H119FN12O34/c1-47(95)84-66-72(107)69(104)58(41-92)123-75(66)120-34-31-113-28-25-110-22-15-80-62(100)12-19-116-44-78(45-117-20-13-63(101)81-16-23-111-26-29-114-32-35-121-76-67(85-48(2)96)73(108)70(105)59(42-93)124-76,46-118-21-14-64(102)82-17-24-112-27-30-115-33-36-122-77-68(86-49(3)97)74(109)71(106)60(43-94)125-77)88-65(103)39-83-61(99)5-4-18-119-52-8-10-54-50(37-52)6-9-55(87-54)56-40-91(90-89-56)51-7-11-57(98)53(79)38-51/h6-11,37-38,40,58-60,66-77,92-94,98,104-109H,4-5,12-36,39,41-46H2,1-3H3,(H,80,100)(H,81,101)(H,82,102)(H,83,99)(H,84,95)(H,85,96)(H,86,97)(H,88,103)/t58-,59-,60-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75-,76-,77-/m1/s1

Standard InChI Key:  IKWVRATZKUBMFQ-VSYHIQGSSA-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: 1787.86

Molecular Weight (Monoisotopic): 1786.7936

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. Hua L, Zhang Q, Zhu X, Wang R, You Q, Wang L..  (2022)  Beyond Proteolysis-Targeting Chimeric Molecules: Designing Heterobifunctional Molecules Based on Functional Effectors.,  65  (12.0): [PMID:35686733] [10.1021/acs.jmedchem.2c00316]

Source

Source(1):

• Scientific Literature