NA

ID: ALA4529771

Chembl Id: CHEMBL4529771

PubChem CID: 141650143

Max Phase: Preclinical

Molecular Formula: C52H82N2O13S

Molecular Weight: 975.30

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(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]1O

Standard InChI:  InChI=1S/C52H82N2O13S/c1-32-15-11-10-12-16-34(3)42(54-25-26-68(54,62)63)31-40-21-19-38(7)52(61,67-40)49(58)50(59)53-24-14-13-17-41(53)51(60)66-44(35(4)29-39-20-22-43(55)45(30-39)64-8)23-18-33(2)28-37(6)47(57)48(65-9)46(56)36(5)27-32/h10-12,15-16,28,32-33,35-36,38-45,47-48,55,57,61H,13-14,17-27,29-31H2,1-9H3/b12-10+,15-11+,34-16+,37-28+/t32-,33+,35-,36-,38-,39+,40+,41+,42?,43-,44+,45-,47-,48+,52-/m1/s1

Standard InChI Key:  ORALXZMWFFMYLU-TZBZESKCSA-N

Alternative Forms

1. Parent:

   

   ALA4529771

   ---

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: 975.30

Molecular Weight (Monoisotopic): 974.5538

AlogP: 6.00

#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: 6.99

CX LogD: 6.99

Aromatic Rings: ┄

Heavy Atoms: 68

QED Weighted: 0.16

Np Likeness Score: 1.61

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