(2S,4R)-1-((R)-2-(tert-butyl)-15-((S)-4-(4-chlorophenyl)-2,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-4,14-dioxo-6,10-dioxa-3,13-diazapentadecanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5286315

Max Phase: Preclinical

Molecular Formula: C47H56ClN9O7S2

Molecular Weight: 958.61

Names and Identifiers

Canonical SMILES:  Cc1cc2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCOCCCOCC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)(C)C)N=C2c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C47H56ClN9O7S2/c1-27-20-35-40(31-12-14-33(48)15-13-31)52-36(43-55-54-29(3)57(43)46(35)66-27)22-38(59)49-16-19-63-17-7-18-64-25-39(60)53-42(47(4,5)6)45(62)56-24-34(58)21-37(56)44(61)50-23-30-8-10-32(11-9-30)41-28(2)51-26-65-41/h8-15,20,26,34,36-37,42,58H,7,16-19,21-25H2,1-6H3,(H,49,59)(H,50,61)(H,53,60)/t34-,36+,37+,42+/m1/s1

Standard InChI Key:  YXPRZZJRXFFISK-UQCZDTBXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA5286315

   ---

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: 958.61

Molecular Weight (Monoisotopic): 957.3433

AlogP: 5.66

#Rotatable Bonds: 18

Polar Surface Area: 202.26

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.22

CX Basic pKa: 4.29

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.08

Np Likeness Score: -0.84

References

1. Song R, Qiao W, He J, Huang J, Luo Y, Yang T..  (2021)  Proteases and Their Modulators in Cancer Therapy: Challenges and Opportunities.,  64  (6.0): [PMID:33656892] [10.1021/acs.jmedchem.0c01640]

Source

Source(1):

• Scientific Literature