ID: ALA5315123

Max Phase: Approved

First Approval: 2021

Molecular Formula: C38H57N7O8

Molecular Weight: 679.86

Molecule Type: Protein

Representations

Synonyms (1): Cr-845 acetate
Synonyms from Alternative Forms(1):

Trade Names(2): Kapruvia | Korsuva

Canonical SMILES:  CC(=O)O.CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1

Standard InChI:  InChI=1S/C36H53N7O6.C2H4O2/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25;1-2(3)4/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49);1H3,(H,3,4)/t27-,28-,29-,30-;/m1./s1

Standard InChI Key:  MZWHRPKAHCWTOI-KGURMGBCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: Yes

Molecule Type: Protein

Topical: No

First In Class: Yes

Black Box: No

Chirality: Yes

Availability: Yes

Prodrug: No

Properties

Molecular Weight: 679.86

Molecular Weight (Monoisotopic): 679.4057

AlogP: 0.83

#Rotatable Bonds: 18

Polar Surface Area: 222.97

Molecular Species: ZWITTERION

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.92

CX Basic pKa: 10.20

CX LogP: -1.69

CX LogD: -3.81

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: 0.09

References

1. Unpublished dataset, 

2. European Medicines Agency, 

Source

Source(2):

• FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book)
• European Medicines Agency