3beta-Amino-N-(Dap-Dil-Val-Dov)-28-O-acetylbetulin

ID: ALA4168188

Chembl Id: CHEMBL4168188

PubChem CID: 145953657

Max Phase: Preclinical

Molecular Formula: C63H109N5O8

Molecular Weight: 1064.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  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](NC(=O)[C@H](C)[C@@H](OC)[C@@H]6CCCN6C(=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(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C63H109N5O8/c1-21-40(8)54(67(18)58(73)52(38(4)5)65-57(72)53(39(6)7)66(16)17)46(74-19)35-50(70)68-34-22-23-45(68)55(75-20)41(9)56(71)64-49-28-29-60(13)47(59(49,11)12)27-30-62(15)48(60)25-24-44-51-43(37(2)3)26-31-63(51,36-76-42(10)69)33-32-61(44,62)14/h38-41,43-49,51-55H,2,21-36H2,1,3-20H3,(H,64,71)(H,65,72)/t40-,41+,43-,44+,45-,46+,47-,48+,49-,51+,52-,53-,54-,55+,60-,61+,62+,63+/m0/s1

Standard InChI Key:  ZQLQTPJJGFJPMX-KDQCKBDNSA-N

Alternative Forms

1. Parent:

   

   ALA4168188

   ---

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: 1064.59

Molecular Weight (Monoisotopic): 1063.8276

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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QED Weighted:

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