ID: ALA4175077

Max Phase: Preclinical

Molecular Formula: C39H65N5O8S

Molecular Weight: 764.04

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](CS)NC(=O)[C@H](C(C)C)N(C)C

Standard InChI:  InChI=1S/C39H65N5O8S/c1-12-25(4)34(43(8)38(48)29(23-53)41-37(47)33(24(2)3)42(6)7)31(50-9)22-32(45)44-20-16-19-30(44)35(51-10)26(5)36(46)40-28(39(49)52-11)21-27-17-14-13-15-18-27/h13-15,17-18,24-26,28-31,33-35,53H,12,16,19-23H2,1-11H3,(H,40,46)(H,41,47)/t25-,26+,28-,29-,30-,31+,33-,34-,35+/m0/s1

Standard InChI Key:  VVVQBLDFTQSKLU-ZMRJGPQJSA-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: 764.04

Molecular Weight (Monoisotopic): 763.4554

AlogP: 2.81

#Rotatable Bonds: 21

Polar Surface Area: 146.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: 8.03

CX LogP: 3.31

CX LogD: 2.67

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.13

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