30-N-(Dap-Dil-Val-Dov)-3,28-Di-O-acetoxybetulin

ID: ALA4174794

Chembl Id: CHEMBL4174794

PubChem CID: 145949986

Max Phase: Preclinical

Molecular Formula: C65H111N5O10

Molecular Weight: 1122.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(CNC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C65H111N5O10/c1-21-40(6)56(69(18)60(76)54(38(2)3)67-59(75)55(39(4)5)68(16)17)48(77-19)35-52(73)70-34-22-23-47(70)57(78-20)42(8)58(74)66-36-41(7)45-26-31-65(37-79-43(9)71)33-32-63(14)46(53(45)65)24-25-50-62(13)29-28-51(80-44(10)72)61(11,12)49(62)27-30-64(50,63)15/h38-40,42,45-51,53-57H,7,21-37H2,1-6,8-20H3,(H,66,74)(H,67,75)/t40-,42+,45-,46+,47-,48+,49-,50+,51-,53+,54-,55-,56-,57+,62-,63+,64+,65+/m0/s1

Standard InChI Key:  JNJBSWPPOYENPY-WLDCVHNKSA-N

Alternative Forms

1. Parent:

   

   ALA4174794

   ---

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: 1122.63

Molecular Weight (Monoisotopic): 1121.8331

AlogP:

#Rotatable Bonds:

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Molecular Species:

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