ID: ALA4465976

Max Phase: Preclinical

Molecular Formula: C53H82N6O12S

Molecular Weight: 1027.34

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(N3CCS3(=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]1n1cnnn1

Standard InChI:  InChI=1S/C53H82N6O12S/c1-33-15-11-10-12-16-35(3)44(59-25-26-72(59,66)67)31-41-21-19-39(7)53(65,71-41)50(62)51(63)57-24-14-13-17-43(57)52(64)70-45(23-18-34(2)28-38(6)48(61)49(69-9)47(60)37(5)27-33)36(4)29-40-20-22-42(46(30-40)68-8)58-32-54-55-56-58/h10-12,15-16,28,32-34,36-37,39-46,48-49,61,65H,13-14,17-27,29-31H2,1-9H3/b12-10+,15-11+,35-16+,38-28+/t33-,34+,36-,37-,39-,40+,41+,42+,43+,44?,45+,46-,48-,49+,53-/m1/s1

Standard InChI Key:  OBTZYNUKNSOPFP-WUBATQDOSA-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: 1027.34

Molecular Weight (Monoisotopic): 1026.5711

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