ID: ALA4764573

Max Phase: Preclinical

Molecular Formula: C40H63N5O7S

Molecular Weight: 758.04

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

Standard InChI:  InChI=1S/C40H63N5O7S/c1-11-51-33(37-42-30(24-53-37)35(46)41-29(21-26(4)39(49)50)22-28-17-13-12-14-18-28)23-32(25(2)3)45(10)38(48)34(27(5)52-40(6,7)8)43-36(47)31-19-15-16-20-44(31)9/h12-14,17-18,24-27,29,31-34H,11,15-16,19-23H2,1-10H3,(H,41,46)(H,43,47)(H,49,50)/t26-,27+,29+,31+,32+,33+,34-/m0/s1

Standard InChI Key:  FUEIKGWVKAKSFT-XIWNAKAKSA-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: 758.04

Molecular Weight (Monoisotopic): 757.4448

AlogP: 5.72

#Rotatable Bonds: 19

Polar Surface Area: 150.40

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: 6.97

CX LogP: 2.73

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.16

Np Likeness Score: 0.00

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