28-Amidoallobetulin-28-N-1'-ethyldiamine-N-2'-Dap-DilVal-Dov

ID: ALA4160079

Chembl Id: CHEMBL4160079

PubChem CID: 145957631

Max Phase: Preclinical

Molecular Formula: C63H110N6O8

Molecular Weight: 1079.61

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](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/C63H110N6O8/c1-20-39(6)51(67(17)56(74)49(37(2)3)65-55(73)50(38(4)5)66(15)16)43(76-18)36-47(71)68-34-21-22-42(68)52(77-19)40(7)54(72)64-33-35-69-53-48-41-23-24-45-60(12)27-26-46(70)59(10,11)44(60)25-28-62(45,14)61(41,13)30-32-63(48,57(69)75)31-29-58(53,8)9/h37-46,48-53,70H,20-36H2,1-19H3,(H,64,72)(H,65,73)/t39-,40+,41+,42-,43+,44-,45+,46-,48-,49-,50-,51-,52+,53?,60-,61+,62+,63-/m0/s1

Standard InChI Key:  QJLIWSAACJUXOQ-RPMPLGQQSA-N

Alternative Forms

1. Parent:

   

   ALA4160079

   ---

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: 1079.61

Molecular Weight (Monoisotopic): 1078.8385

AlogP:

#Rotatable Bonds:

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HBA:

HBD:

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HBA (Lipinski):

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