3beta-Amino-N-(Dap-Dil-Val-Dov)-betulin

ID: ALA4160273

Chembl Id: CHEMBL4160273

PubChem CID: 145957884

Max Phase: Preclinical

Molecular Formula: C61H107N5O7

Molecular Weight: 1022.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(CO)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/C61H107N5O7/c1-20-39(8)52(65(17)56(71)50(37(4)5)63-55(70)51(38(6)7)64(15)16)44(72-18)34-48(68)66-33-21-22-43(66)53(73-19)40(9)54(69)62-47-27-28-58(12)45(57(47,10)11)26-29-60(14)46(58)24-23-42-49-41(36(2)3)25-30-61(49,35-67)32-31-59(42,60)13/h37-47,49-53,67H,2,20-35H2,1,3-19H3,(H,62,69)(H,63,70)/t39-,40+,41-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-,53+,58-,59+,60+,61+/m0/s1

Standard InChI Key:  KHEXFJCKQIGCLL-HLMXVUGHSA-N

Alternative Forms

1. Parent:

   

   ALA4160273

   ---

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: 1022.55

Molecular Weight (Monoisotopic): 1021.8171

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