ID: ALA4167955

Max Phase: Preclinical

Molecular Formula: C38H64N8O6

Molecular Weight: 728.98

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)NCCc1ccccc1)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/C38H64N8O6/c1-12-25(4)34(45(9)38(50)32(27(6)42-43-39)41-37(49)33(24(2)3)44(7)8)30(51-10)23-31(47)46-22-16-19-29(46)35(52-11)26(5)36(48)40-21-20-28-17-14-13-15-18-28/h13-15,17-18,24-27,29-30,32-35H,12,16,19-23H2,1-11H3,(H,40,48)(H,41,49)/t25-,26+,27-,29-,30+,32-,33-,34-,35+/m0/s1

Standard InChI Key:  ZXJWPRCRIXGIOE-GMOOTVPMSA-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: 728.98

Molecular Weight (Monoisotopic): 728.4949

AlogP: 4.04

#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: 3.70

CX LogD: 2.87

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: 0.59

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