ID: ALA314239

Max Phase: Preclinical

Molecular Formula: C44H62N8O10

Molecular Weight: 863.03

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C44H62N8O10/c1-6-26(4)38(43(60)51-36(44(61)62)22-29-24-46-31-17-11-10-16-30(29)31)52-39(56)32(18-12-13-19-45)48-42(59)35(23-37(54)55)50-40(57)33(20-25(2)3)49-41(58)34(47-27(5)53)21-28-14-8-7-9-15-28/h7-11,14-17,24-26,32-36,38,46H,6,12-13,18-23,45H2,1-5H3,(H,47,53)(H,48,59)(H,49,58)(H,50,57)(H,51,60)(H,52,56)(H,54,55)(H,61,62)/t26-,32-,33-,34+,35-,36-,38-/m0/s1

Standard InChI Key:  PBVZCMVAAPBADM-LXXNTRSASA-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: 863.03

Molecular Weight (Monoisotopic): 862.4589

AlogP: 1.66

#Rotatable Bonds: 26

Polar Surface Area: 291.01

Molecular Species: ZWITTERION

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 10.19

CX LogP: -0.78

CX LogD: -3.58

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: 0.18

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