ID: ALA4580738

Max Phase: Preclinical

Molecular Formula: C55H89N2O14PS

Molecular Weight: 1065.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[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(N3CCCS3(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OP(C)(C)=O

Standard InChI:  InChI=1S/C55H89N2O14PS/c1-35-18-13-12-14-19-37(3)45(57-28-17-29-73(57,65)66)34-43-24-22-41(7)55(63,70-43)52(60)53(61)56-27-16-15-20-44(56)54(62)69-46(38(4)32-42-23-26-47(48(33-42)67-8)71-72(10,11)64)25-21-36(2)31-40(6)50(59)51(68-9)49(58)39(5)30-35/h12-14,18-19,31,35-36,38-39,41-48,50-51,59,63H,15-17,20-30,32-34H2,1-11H3/b14-12+,18-13+,37-19+,40-31+/t35-,36+,38-,39-,41-,42+,43+,44+,45?,46+,47-,48-,50-,51+,55-/m1/s1

Standard InChI Key:  OGXIPDVLRGUPQZ-XZCRSXPXSA-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: 1065.36

Molecular Weight (Monoisotopic): 1064.5772

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. Abdel-Magid AF..  (2019)  Rapalogs Potential as Practical Alternatives to Rapamycin.,  10  (6): [PMID:31223435] [10.1021/acsmedchemlett.9b00215]

Source

Source(1):

• Scientific Literature