ID: ALA5219551

Max Phase: Preclinical

Molecular Formula: C97H148N12O22

Molecular Weight: 1834.31

Representations

Canonical SMILES:  COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC4)n4ncnc(N)c34)[nH]c12

Standard InChI:  InChI=1S/C97H148N12O22/c1-63-22-15-13-14-16-23-64(2)80(119-9)59-75-34-28-69(7)97(117,131-75)91(113)95(115)108-39-19-17-26-77(108)96(116)130-82(60-81(120-10)65(3)55-68(6)89(112)90(122-12)88(111)67(5)54-63)66(4)56-70-29-35-78(83(57-70)121-11)129-41-20-18-25-74-61-107(106-105-74)40-45-126-49-51-128-53-52-127-50-46-123-42-36-84(110)99-37-43-124-47-48-125-44-38-100-94(114)72-32-30-71(31-33-72)93-104-86(87-92(98)101-62-102-109(87)93)76-58-73-24-21-27-79(118-8)85(73)103-76/h13-16,21,23-24,27,55,58,61-63,65-67,69-72,75,77-78,80-83,89-90,103,112,117H,17-20,22,25-26,28-54,56-57,59-60H2,1-12H3,(H,99,110)(H,100,114)(H2,98,101,102)/b15-13-,16-14+,64-23+,68-55+/t63-,65-,66-,67-,69-,70+,71-,72-,75+,77+,78-,80+,81-,82+,83-,89-,90+,97-/m1/s1

Standard InChI Key:  QEJYMWIIAFWDAS-UNCKKIIBSA-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: 1834.31

Molecular Weight (Monoisotopic): 1833.0831

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. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source

Source(1):

• Scientific Literature