ID: ALA431218

Max Phase: Preclinical

Molecular Formula: C46H68N8O8

Molecular Weight: 861.10

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)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/C46H68N8O8/c1-8-28(5)39(44(59)52-38(46(61)62)25-32-26-48-34-20-14-13-19-33(32)34)54-45(60)40(29(6)9-2)53-41(56)35(21-15-16-22-47)50-42(57)36(23-27(3)4)51-43(58)37(49-30(7)55)24-31-17-11-10-12-18-31/h10-14,17-20,26-29,35-40,48H,8-9,15-16,21-25,47H2,1-7H3,(H,49,55)(H,50,57)(H,51,58)(H,52,59)(H,53,56)(H,54,60)(H,61,62)/t28-,29-,35-,36-,37+,38-,39-,40-/m0/s1

Standard InChI Key:  DYCJTRVZUAXNDM-POHSHLOQSA-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: 861.10

Molecular Weight (Monoisotopic): 860.5160

AlogP: 3.23

#Rotatable Bonds: 26

Polar Surface Area: 253.71

Molecular Species: ZWITTERION

HBA: 8

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa: 10.19

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: 0.12

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