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

ID: ALA4757493

Chembl Id: CHEMBL4757493

PubChem CID: 118949873

Max Phase: Preclinical

Molecular Formula: C40H61N5O7S

Molecular Weight: 756.02

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

Standard InChI:  InChI=1S/C40H61N5O7S/c1-10-26(6)34(43-36(47)31-18-14-15-19-44(31)8)38(48)45(9)32(24(2)3)22-33(52-40(51)25(4)5)37-42-30(23-53-37)35(46)41-29(20-27(7)39(49)50)21-28-16-12-11-13-17-28/h11-13,16-17,23-27,29,31-34H,10,14-15,18-22H2,1-9H3,(H,41,46)(H,43,47)(H,49,50)/t26-,27-,29+,31+,32+,33+,34-/m0/s1

Standard InChI Key:  VDHJYQRDDATOSW-PUJOPEOLSA-N

Alternative Forms

1. Parent:

   

   ALA4757493

   ---

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: 756.02

Molecular Weight (Monoisotopic): 755.4292

AlogP: 5.72

#Rotatable Bonds: 19

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: 3.64

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.15

Np Likeness Score: 0.05

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