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

ID: ALA4781261

Chembl Id: CHEMBL4781261

PubChem CID: 162662718

Max Phase: Preclinical

Molecular Formula: C39H59N5O7S

Molecular Weight: 742.00

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

Standard InChI:  InChI=1S/C39H59N5O7S/c1-9-25(4)34(42-36(47)31-17-13-14-18-43(31)7)38(48)44(8)32(24(2)3)21-33(51-22-27(6)45)37-41-30(23-52-37)35(46)40-29(19-26(5)39(49)50)20-28-15-11-10-12-16-28/h10-12,15-16,23-26,29,31-34H,9,13-14,17-22H2,1-8H3,(H,40,46)(H,42,47)(H,49,50)/t25-,26-,29+,31+,32+,33+,34-/m0/s1

Standard InChI Key:  HOJIVTCXJJJVHY-ITPPLTJNSA-N

Alternative Forms

1. Parent:

   

   ALA4781261

   ---

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: 742.00

Molecular Weight (Monoisotopic): 741.4135

AlogP: 5.13

#Rotatable Bonds: 20

Polar Surface Area: 158.24

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: 7.09

CX LogP: 2.41

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.17

Np Likeness Score: -0.07

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