ID: ALA3350293

Max Phase: Preclinical

Molecular Formula: C41H59N9O10

Molecular Weight: 837.98

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C41H59N9O10/c1-8-22(5)34(39(57)48-32(41(59)60)15-25-18-43-28-13-11-10-12-27(25)28)50-40(58)35(23(6)9-2)49-38(56)31(17-33(52)53)47-36(54)29(14-21(3)4)46-37(55)30(45-24(7)51)16-26-19-42-20-44-26/h10-13,18-23,29-32,34-35,43H,8-9,14-17H2,1-7H3,(H,42,44)(H,45,51)(H,46,55)(H,47,54)(H,48,57)(H,49,56)(H,50,58)(H,52,53)(H,59,60)/t22-,23+,29-,30-,31-,32-,34-,35+/m0/s1

Standard InChI Key:  NGCFKFBXSAWULW-ZTHKQORBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 837.98

Molecular Weight (Monoisotopic): 837.4385

AlogP: 1.30

#Rotatable Bonds: 24

Polar Surface Area: 293.67

Molecular Species: ACID

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.78

CX Basic pKa: 6.53

CX LogP: -0.11

CX LogD: -3.89

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.06

Np Likeness Score: 0.09

References

1. Doherty AM, Cody WL, DePue PL, He JX, Waite LA, Leonard DM, Leitz NL, Dudley DT, Rapundalo ST, Hingorani GP..  (1993)  Structure-activity relationships of C-terminal endothelin hexapeptide antagonists.,  36  (18): [PMID:8410970] [10.1021/jm00070a001]

Source

Source(1):

• Scientific Literature