ID: ALA4171295

Max Phase: Preclinical

Molecular Formula: C38H63ClN8O6

Molecular Weight: 763.42

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)NCCc1ccc(Cl)cc1)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/C38H63ClN8O6/c1-12-24(4)34(46(9)38(51)32(26(6)43-44-40)42-37(50)33(23(2)3)45(7)8)30(52-10)22-31(48)47-21-13-14-29(47)35(53-11)25(5)36(49)41-20-19-27-15-17-28(39)18-16-27/h15-18,23-26,29-30,32-35H,12-14,19-22H2,1-11H3,(H,41,49)(H,42,50)/t24-,25+,26-,29-,30+,32-,33-,34-,35+/m0/s1

Standard InChI Key:  KEUHRZOXSFUJDR-FBXGFABASA-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: 763.42

Molecular Weight (Monoisotopic): 762.4559

AlogP: 4.69

#Rotatable Bonds: 21

Polar Surface Area: 169.28

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.71

CX Basic pKa: 8.03

CX LogP: 4.31

CX LogD: 3.47

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.10

Np Likeness Score: 0.48

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