(S)-3-amino-4-(((S)-1-(((S)-1-(((3R,7S,7aR)-3-(((S)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl)-7-(4-hydroxybenzyl)-5-oxohexahydropyrrolo[2,1-b]thiazol-7-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-5-guanidino-1-oxopentan-2-yl)amino)-4-oxobutanoic acid

ID: ALA5286767

Max Phase: Preclinical

Molecular Formula: C50H67N13O12S

Molecular Weight: 1074.23

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@]1(Cc2ccc(O)cc2)CC(=O)N2[C@H](C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CS[C@@H]21

Standard InChI:  InChI=1S/C50H67N13O12S/c1-27(2)18-34(58-42(69)33(10-6-16-55-49(52)53)57-41(68)32(51)21-40(66)67)43(70)61-50(22-29-12-14-31(64)15-13-29)23-39(65)63-38(25-76-48(50)63)45(72)59-35(20-30-24-54-26-56-30)46(73)62-17-7-11-37(62)44(71)60-36(47(74)75)19-28-8-4-3-5-9-28/h3-5,8-9,12-15,24,26-27,32-38,48,64H,6-7,10-11,16-23,25,51H2,1-2H3,(H,54,56)(H,57,68)(H,58,69)(H,59,72)(H,60,71)(H,61,70)(H,66,67)(H,74,75)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-,38-,48+,50-/m0/s1

Standard InChI Key:  OCPUVTLIVXGFKZ-LFABDEDDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286767

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1074.23

Molecular Weight (Monoisotopic): 1073.4753

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Kashif Khan R, Meanwell NA, Hager HH..  (2022)  Pseudoprolines as stereoelectronically tunable proline isosteres.,  75  [PMID:36096342] [10.1016/j.bmcl.2022.128983]

Source

Source(1):

• Scientific Literature