NA

ID: ALA4105644

Chembl Id: CHEMBL4105644

PubChem CID: 137656551

Max Phase: Preclinical

Molecular Formula: C65H100N4O21S

Molecular Weight: 1305.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](OC)C2)CC(=O)[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\1C

Standard InChI:  InChI=1S/C65H100N4O21S/c1-37-16-12-11-13-17-38(2)51(84-8)32-45-21-19-43(7)65(83,90-45)60(77)62(79)69-25-15-14-18-48(69)64(82)89-52(33-49(70)39(3)29-42(6)58(76)59(86-10)57(75)41(5)28-37)40(4)30-44-20-23-50(53(31-44)85-9)87-26-27-88-56(74)36-91-35-47(61(78)67-34-55(72)73)68-54(71)24-22-46(66)63(80)81/h11-13,16-17,29,37,39-41,43-48,50-53,58-59,76,83H,14-15,18-28,30-36,66H2,1-10H3,(H,67,78)(H,68,71)(H,72,73)(H,80,81)/b13-11+,16-12-,38-17+,42-29+/t37-,39-,40-,41-,43-,44+,45+,46+,47+,48+,50-,51+,52+,53-,58-,59+,65-/m1/s1

Standard InChI Key:  BAQBTBRXMDPDIR-VNKKBNKBSA-N

Alternative Forms

1. Parent:

   

   ALA4105644

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1305.59

Molecular Weight (Monoisotopic): 1304.6601

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. Wang H, Zheng X, Cai Z, Yu O, Zheng S, Zhu T..  (2017)  Synthesis and evaluation of an injectable everolimus prodrug.,  27  (5): [PMID:28169165] [10.1016/j.bmcl.2017.01.069]

Source

Source(1):

• Scientific Literature