ID: ALA431874

Max Phase: Preclinical

Molecular Formula: C43H57N7O12

Molecular Weight: 863.97

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)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/C43H57N7O12/c1-6-24(4)37(42(60)49-34(43(61)62)20-27-22-44-29-15-11-10-14-28(27)29)50-38(56)30(16-17-35(52)53)46-41(59)33(21-36(54)55)48-39(57)31(18-23(2)3)47-40(58)32(45-25(5)51)19-26-12-8-7-9-13-26/h7-15,22-24,30-34,37,44H,6,16-21H2,1-5H3,(H,45,51)(H,46,59)(H,47,58)(H,48,57)(H,49,60)(H,50,56)(H,52,53)(H,54,55)(H,61,62)/t24-,30-,31-,32+,33-,34-,37-/m0/s1

Standard InChI Key:  SGETWGXIQQHWOQ-BZFYIXCDSA-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: 863.97

Molecular Weight (Monoisotopic): 863.4065

AlogP: 1.40

#Rotatable Bonds: 25

Polar Surface Area: 302.29

Molecular Species: ACID

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.49

CX Basic pKa:

CX LogP: 1.56

CX LogD: -7.89

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.06

Np Likeness Score: 0.14

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