ID: ALA4790483

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)[C@H]1CCCCN1C)C1CCCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

Standard InChI:  InChI=1S/C39H59N5O6S/c1-7-50-33(37-41-30(24-51-37)35(45)40-29(21-26(4)39(48)49)22-27-15-9-8-10-16-27)23-32(25(2)3)44(6)38(47)34(28-17-11-12-18-28)42-36(46)31-19-13-14-20-43(31)5/h8-10,15-16,24-26,28-29,31-34H,7,11-14,17-23H2,1-6H3,(H,40,45)(H,42,46)(H,48,49)/t26-,29+,31+,32+,33+,34-/m0/s1

Standard InChI Key:  UANYIBKRXSTBME-PUNIVKTQSA-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: 5.71

#Rotatable Bonds: 18

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: 7.09

CX LogP: 2.94

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.18

Np Likeness Score: -0.15

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