ID: ALA4776169

Max Phase: Preclinical

Molecular Formula: C39H61N5O6S

Molecular Weight: 728.01

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)C(CC)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

Standard InChI:  InChI=1S/C39H61N5O6S/c1-9-28(10-2)34(42-36(46)31-19-15-16-20-43(31)7)38(47)44(8)32(25(4)5)23-33(50-11-3)37-41-30(24-51-37)35(45)40-29(21-26(6)39(48)49)22-27-17-13-12-14-18-27/h12-14,17-18,24-26,28-29,31-34H,9-11,15-16,19-23H2,1-8H3,(H,40,45)(H,42,46)(H,48,49)/t26-,29+,31+,32+,33+,34-/m0/s1

Standard InChI Key:  CXFITKDJXPWWPG-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: 728.01

Molecular Weight (Monoisotopic): 727.4343

AlogP: 5.95

#Rotatable Bonds: 20

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: 3.40

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.15

Np Likeness Score: -0.06

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