(S,E)-methyl 7-((S)-1-((2S,3S)-1-((S)-1-((S)-2-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylamino)-1-oxohexan-2-ylamino)-6-(2-methylthiazole-4-carboxamido)-7-oxohept-2-enoate

ID: ALA5286758

Chembl Id: CHEMBL5286758

Max Phase: Preclinical

Molecular Formula: C47H67N9O9S

Molecular Weight: 934.17

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c1csc(C)n1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)CC

Standard InChI:  InChI=1S/C47H67N9O9S/c1-8-10-17-33(51-42(59)34(19-13-14-21-39(57)65-7)52-44(61)37-26-66-29(6)50-37)43(60)55-40(28(5)9-2)46(63)54-36(23-27(3)4)47(64)56-22-15-20-38(56)45(62)53-35(41(48)58)24-30-25-49-32-18-12-11-16-31(30)32/h11-12,14,16,18,21,25-28,33-36,38,40,49H,8-10,13,15,17,19-20,22-24H2,1-7H3,(H2,48,58)(H,51,59)(H,52,61)(H,53,62)(H,54,63)(H,55,60)/b21-14+/t28?,33-,34-,35-,36-,38-,40-/m0/s1

Standard InChI Key:  VZROMXCZWARUGE-FJXYURTLSA-N

Alternative Forms

1. Parent:

   

   ALA5286758

   ---

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: 934.17

Molecular Weight (Monoisotopic): 933.4782

AlogP: 3.48

#Rotatable Bonds: 25

Polar Surface Area: 263.88

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.70

CX Basic pKa: 0.35

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.05

Np Likeness Score: -0.14

References

1. Al-Horani RA, Kar S..  (2020)  Factor XIIIa inhibitors as potential novel drugs for venous thromboembolism.,  200  [PMID:32502864] [10.1016/j.ejmech.2020.112442]

Source

Source(1):

• Scientific Literature