NA

ID: ALA4591064

Chembl Id: CHEMBL4591064

PubChem CID: 138498462

Max Phase: Preclinical

Molecular Formula: C53H84N2O13S

Molecular Weight: 989.32

Molecule Type: Unknown

Names and Identifiers

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@H](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]1O

Standard InChI:  InChI=1S/C53H84N2O13S/c1-33-16-11-10-12-17-35(3)43(55-26-15-27-69(55,63)64)32-41-22-20-39(7)53(62,68-41)50(59)51(60)54-25-14-13-18-42(54)52(61)67-45(36(4)30-40-21-23-44(56)46(31-40)65-8)24-19-34(2)29-38(6)48(58)49(66-9)47(57)37(5)28-33/h10-12,16-17,29,33-34,36-37,39-46,48-49,56,58,62H,13-15,18-28,30-32H2,1-9H3/b12-10+,16-11+,35-17+,38-29+/t33-,34+,36-,37-,39-,40+,41+,42+,43-,44-,45+,46-,48-,49+,53-/m1/s1

Standard InChI Key:  RUITWCMYAHZULA-IGGDOHASSA-N

Alternative Forms

1. Parent:

   

   ALA4591064

   ---

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

Calculated Properties

Molecular Weight: 989.32

Molecular Weight (Monoisotopic): 988.5694

AlogP: 6.39

#Rotatable Bonds: 6

Polar Surface Area: 206.51

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 7.05

CX LogD: 7.05

Aromatic Rings: ┄

Heavy Atoms: 69

QED Weighted: 0.15

Np Likeness Score: 1.53

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