ID: ALA3272687

Max Phase: Preclinical

Molecular Formula: C58H100N16O15

Molecular Weight: 1261.54

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C58H100N16O15/c1-10-32(8)47(58(89)71-40(24-30(4)5)52(83)67-38(48(64)79)26-44(62)77)74-56(87)43(28-75)72-55(86)42(27-45(63)78)70-53(84)39(23-29(2)3)68-54(85)41(25-34-17-19-35(76)20-18-34)69-51(82)36(15-11-13-21-59)65-50(81)37(16-12-14-22-60)66-57(88)46(31(6)7)73-49(80)33(9)61/h17-20,29-33,36-43,46-47,75-76H,10-16,21-28,59-61H2,1-9H3,(H2,62,77)(H2,63,78)(H2,64,79)(H,65,81)(H,66,88)(H,67,83)(H,68,85)(H,69,82)(H,70,84)(H,71,89)(H,72,86)(H,73,80)(H,74,87)/t32-,33-,36-,37-,38-,39-,40-,41-,42-,43-,46-,47-/m0/s1

Standard InChI Key:  WYPPJIIEADVDEQ-IHHWZMFJSA-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: 1261.54

Molecular Weight (Monoisotopic): 1260.7554

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