3-O-Acetyl-28-amidoallobetulin-28-N-1'-ethyldiamine-N-2'-Dap-Dil-Val-Dov

ID: ALA4171340

Chembl Id: CHEMBL4171340

PubChem CID: 145949612

Max Phase: Preclinical

Molecular Formula: C65H112N6O9

Molecular Weight: 1121.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCN1C(=O)[C@]23CCC(C)(C)C1[C@@H]2[C@H]1CC[C@@H]2[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)CC3)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C

Standard InChI:  InChI=1S/C65H112N6O9/c1-21-40(6)53(69(18)58(76)51(38(2)3)67-57(75)52(39(4)5)68(16)17)45(78-19)37-49(73)70-35-22-23-44(70)54(79-20)41(7)56(74)66-34-36-71-55-50-43-24-25-47-62(13)28-27-48(80-42(8)72)61(11,12)46(62)26-29-64(47,15)63(43,14)31-33-65(50,59(71)77)32-30-60(55,9)10/h38-41,43-48,50-55H,21-37H2,1-20H3,(H,66,74)(H,67,75)/t40-,41+,43+,44-,45+,46-,47+,48-,50-,51-,52-,53-,54+,55?,62-,63+,64+,65-/m0/s1

Standard InChI Key:  WNEUFLXZCGRFIU-WPIBNDGJSA-N

Alternative Forms

1. Parent:

   

   ALA4171340

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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: 1121.64

Molecular Weight (Monoisotopic): 1120.8491

AlogP:

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HBA:

HBD:

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HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1. Pettit GR, Melody N, Chapuis JC..  (2018)  Antineoplastic Agents. 606. The Betulastatins.,  81  (3): [PMID:29303263] [10.1021/acs.jnatprod.7b00536]

Source

Source(1):

• Scientific Literature