ID: ALA4171379

Max Phase: Preclinical

Molecular Formula: C40H66N8O8

Molecular Weight: 787.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N=[N+]=[N-]

Standard InChI:  InChI=1S/C40H66N8O8/c1-13-25(4)35(47(9)39(52)33(27(6)44-45-41)43-38(51)34(24(2)3)46(7)8)31(54-10)23-32(49)48-21-17-20-30(48)36(55-11)26(5)37(50)42-29(40(53)56-12)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,42,50)(H,43,51)/t25-,26+,27-,29-,30-,31+,33-,34-,35-,36+/m0/s1

Standard InChI Key:  CDCSSDBWZRKJJJ-SXHCHKQXSA-N

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

Properties

Molecular Weight: 787.02

Molecular Weight (Monoisotopic): 786.5004

AlogP: 3.58

#Rotatable Bonds: 22

Polar Surface Area: 195.58

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.71

CX Basic pKa: 8.03

CX LogP: 3.54

CX LogD: 2.70

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: 0.61

References

1. Dugal-Tessier J, Barnscher SD, Kanai A, Mendelsohn BA..  (2017)  Synthesis and Evaluation of Dolastatin 10 Analogues Containing Heteroatoms on the Amino Acid Side Chains.,  80  (9): [PMID:28885014] [10.1021/acs.jnatprod.7b00359]

Source

Source(1):

• Scientific Literature