ID: ALA3272686

Max Phase: Preclinical

Molecular Formula: C52H71N13O19

Molecular Weight: 1182.21

Molecule Type: Protein

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C52H71N13O19/c1-24(2)41(64-43(74)25(3)57-45(76)34(19-39(70)71)59-49(80)37(22-66)63-44(75)31(53)17-29-21-55-23-56-29)50(81)60-32(15-27-9-7-6-8-10-27)48(79)65-42(26(4)67)51(82)61-35(20-40(72)73)47(78)58-33(18-38(54)69)46(77)62-36(52(83)84-5)16-28-11-13-30(68)14-12-28/h6-14,21,23-26,31-37,41-42,66-68H,15-20,22,53H2,1-5H3,(H2,54,69)(H,55,56)(H,57,76)(H,58,78)(H,59,80)(H,60,81)(H,61,82)(H,62,77)(H,63,75)(H,64,74)(H,65,79)(H,70,71)(H,72,73)/t25-,26+,31-,32-,33-,34-,35-,36-,37-,41-,42-/m0/s1

Standard InChI Key:  IKRJOCZQPDXJKG-DFRPDVENSA-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: 1182.21

Molecular Weight (Monoisotopic): 1181.4989

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Bodanszky M, Henes JB, Yiotakis AE, Said SI..  (1977)  Synthesis and pharmacological properties of the N-terminal decapeptide of the vasoactive intestinal peptide (VIP).,  20  (11): [PMID:915906] [10.1021/jm00221a019]

Source

Source(1):

• Scientific Literature