ID: ALA4783806

Max Phase: Preclinical

Molecular Formula: C40H61N5O7S

Molecular Weight: 756.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

Standard InChI:  InChI=1S/C40H61N5O7S/c1-9-16-34(46)52-33(38-42-30(24-53-38)36(47)41-29(21-27(6)40(50)51)22-28-17-12-11-13-18-28)23-32(25(3)4)45(8)39(49)35(26(5)10-2)43-37(48)31-19-14-15-20-44(31)7/h11-13,17-18,24-27,29,31-33,35H,9-10,14-16,19-23H2,1-8H3,(H,41,47)(H,43,48)(H,50,51)/t26-,27-,29+,31+,32+,33+,35-/m0/s1

Standard InChI Key:  KWYKMJBFRGFRFS-PKHFACMMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 756.02

Molecular Weight (Monoisotopic): 755.4292

AlogP: 5.87

#Rotatable Bonds: 20

Polar Surface Area: 158.24

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.21

CX Basic pKa: 7.09

CX LogP: 3.54

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.14

Np Likeness Score: 0.01

References

1. Courter JR,Hamilton JZ,Hendrick NR,Zaval M,Waight AB,Lyon RP,Senter PD,Jeffrey SC,Burke PJ.  (2020)  Structure-activity relationships of tubulysin analogues.,  30  (14): [PMID:32527543] [10.1016/j.bmcl.2020.127241]

Source

Source(1):

• Scientific Literature