30-N-(Dap-Dil-Val-Dov)-Betulin

ID: ALA4163442

Chembl Id: CHEMBL4163442

PubChem CID: 145959000

Max Phase: Preclinical

Molecular Formula: C61H107N5O8

Molecular Weight: 1038.55

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(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C61H107N5O8/c1-19-38(6)52(65(16)56(72)50(36(2)3)63-55(71)51(37(4)5)64(14)15)44(73-17)33-48(69)66-32-20-21-43(66)53(74-18)40(8)54(70)62-34-39(7)41-24-29-61(35-67)31-30-59(12)42(49(41)61)22-23-46-58(11)27-26-47(68)57(9,10)45(58)25-28-60(46,59)13/h36-38,40-47,49-53,67-68H,7,19-35H2,1-6,8-18H3,(H,62,70)(H,63,71)/t38-,40+,41-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-,53+,58-,59+,60+,61+/m0/s1

Standard InChI Key:  MFGXWSRMGXBLEW-VZRRIMFFSA-N

Alternative Forms

1. Parent:

   

   ALA4163442

   ---

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: 1038.55

Molecular Weight (Monoisotopic): 1037.8120

AlogP:

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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