ID: ALA4797389

Max Phase: Preclinical

Molecular Formula: C39H59N5O6S

Molecular Weight: 726.00

Molecule Type: Unknown

Representations

Canonical SMILES:  CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C12CC(CCN1C)C2)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

Standard InChI:  InChI=1S/C39H59N5O6S/c1-9-25(5)33(42-38(49)39-21-28(22-39)16-17-43(39)7)36(46)44(8)31(24(3)4)20-32(50-10-2)35-41-30(23-51-35)34(45)40-29(18-26(6)37(47)48)19-27-14-12-11-13-15-27/h11-15,23-26,28-29,31-33H,9-10,16-22H2,1-8H3,(H,40,45)(H,42,49)(H,47,48)/t25-,26-,28?,29+,31+,32+,33-,39?/m0/s1

Standard InChI Key:  WNVZHVBAGHFZOW-CSSYYRSISA-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: 726.00

Molecular Weight (Monoisotopic): 725.4186

AlogP: 5.56

#Rotatable Bonds: 19

Polar Surface Area: 141.17

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.21

CX Basic pKa: 7.03

CX LogP: 2.86

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.17

Np Likeness Score: 0.03

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