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

ID: ALA4795686

Chembl Id: CHEMBL4795686

PubChem CID: 162673228

Max Phase: Preclinical

Molecular Formula: C34H51N5O6S

Molecular Weight: 657.88

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H51N5O6S/c1-7-45-29(19-28(22(2)3)39(6)30(40)20-35-32(42)27-15-11-12-16-38(27)5)33-37-26(21-46-33)31(41)36-25(17-23(4)34(43)44)18-24-13-9-8-10-14-24/h8-10,13-14,21-23,25,27-29H,7,11-12,15-20H2,1-6H3,(H,35,42)(H,36,41)(H,43,44)/t23-,25+,27+,28+,29+/m0/s1

Standard InChI Key:  MXFMAIBPCINHFR-WUVJBZCVSA-N

Alternative Forms

1. Parent:

   

   ALA4795686

   ---

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: 657.88

Molecular Weight (Monoisotopic): 657.3560

AlogP: 4.15

#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: 1.03

CX LogD: 0.74

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: -0.35

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