ID: ALA4787870

Max Phase: Preclinical

Molecular Formula: C38H60N6O6S

Molecular Weight: 729.00

Molecule Type: Unknown

Representations

Canonical SMILES:  CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CN(C)CCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

Standard InChI:  InChI=1S/C38H60N6O6S/c1-10-25(5)33(41-35(46)31-22-42(7)17-18-43(31)8)37(47)44(9)30(24(3)4)21-32(50-11-2)36-40-29(23-51-36)34(45)39-28(19-26(6)38(48)49)20-27-15-13-12-14-16-27/h12-16,23-26,28,30-33H,10-11,17-22H2,1-9H3,(H,39,45)(H,41,46)(H,48,49)/t25-,26-,28+,30+,31?,32+,33-/m0/s1

Standard InChI Key:  CVWLBRCBRNYPLA-UAZAYMOQSA-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: 729.00

Molecular Weight (Monoisotopic): 728.4295

AlogP: 4.32

#Rotatable Bonds: 19

Polar Surface Area: 144.41

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.21

CX Basic pKa: 7.66

CX LogP: 1.88

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.19

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