(2S,4R)-4-(2-((1R,3R)-1-ethoxy-4-methyl-3-((S)-N-methyl-2-((R)-1-methylpiperidine-2-carboxamido)propanamido)pentyl)thiazole-4-carboxamido)-2-methyl-5-phenylpentanoic acid

ID: ALA4793054

Chembl Id: CHEMBL4793054

PubChem CID: 162670631

Max Phase: Preclinical

Molecular Formula: C35H53N5O6S

Molecular Weight: 671.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H]1CCCCN1C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

Standard InChI:  InChI=1S/C35H53N5O6S/c1-8-46-30(20-29(22(2)3)40(7)34(43)24(5)36-32(42)28-16-12-13-17-39(28)6)33-38-27(21-47-33)31(41)37-26(18-23(4)35(44)45)19-25-14-10-9-11-15-25/h9-11,14-15,21-24,26,28-30H,8,12-13,16-20H2,1-7H3,(H,36,42)(H,37,41)(H,44,45)/t23-,24-,26+,28+,29+,30+/m0/s1

Standard InChI Key:  DUHZOWVLTXFLTK-WIKACDFQSA-N

Alternative Forms

1. Parent:

   

   ALA4793054

   ---

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

Calculated Properties

Molecular Weight: 671.91

Molecular Weight (Monoisotopic): 671.3717

AlogP: 4.53

#Rotatable Bonds: 17

Polar Surface Area: 141.17

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.21

CX Basic pKa: 7.25

CX LogP: 1.60

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: -0.17

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