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

ID: ALA4779650

Chembl Id: CHEMBL4779650

PubChem CID: 130364550

Max Phase: Preclinical

Molecular Formula: C41H63N5O7S

Molecular Weight: 770.05

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

Standard InChI:  InChI=1S/C41H63N5O7S/c1-10-27(6)36(44-38(49)32-18-14-15-19-45(32)8)40(50)46(9)33(26(4)5)23-34(53-35(47)20-25(2)3)39-43-31(24-54-39)37(48)42-30(21-28(7)41(51)52)22-29-16-12-11-13-17-29/h11-13,16-17,24-28,30,32-34,36H,10,14-15,18-23H2,1-9H3,(H,42,48)(H,44,49)(H,51,52)/t27-,28-,30+,32+,33+,34+,36-/m0/s1

Standard InChI Key:  DPCWBHHNSVBFQK-PWFOTUCGSA-N

Alternative Forms

1. Parent:

   

   ALA4779650

   ---

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: 770.05

Molecular Weight (Monoisotopic): 769.4448

AlogP: 6.11

#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: 3.83

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.14

Np Likeness Score: 0.03

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