(2S,4R)-4-(2-((1R,3R)-1-(benzyloxy)-3-((2S,3S)-N,3-dimethyl-2-((R)-1-methylpiperidine-2-carboxamido)pentanamido)-4-methylpentyl)thiazole-4-carboxamido)-2-methyl-5-phenylpentanoic acid

ID: ALA4762456

Chembl Id: CHEMBL4762456

PubChem CID: 137406965

Max Phase: Preclinical

Molecular Formula: C43H61N5O6S

Molecular Weight: 776.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OCc1ccccc1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C

Standard InChI:  InChI=1S/C43H61N5O6S/c1-8-29(4)38(46-40(50)35-21-15-16-22-47(35)6)42(51)48(7)36(28(2)3)25-37(54-26-32-19-13-10-14-20-32)41-45-34(27-55-41)39(49)44-33(23-30(5)43(52)53)24-31-17-11-9-12-18-31/h9-14,17-20,27-30,33,35-38H,8,15-16,21-26H2,1-7H3,(H,44,49)(H,46,50)(H,52,53)/t29-,30-,33+,35+,36+,37+,38-/m0/s1

Standard InChI Key:  DJJFFBBKJQMDLT-LHLYVJRWSA-N

Alternative Forms

1. Parent:

   

   ALA4762456

   ---

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: 776.06

Molecular Weight (Monoisotopic): 775.4343

AlogP: 6.74

#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: 4.33

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.11

Np Likeness Score: -0.09

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