ID: ALA3277498

Max Phase: Preclinical

Molecular Formula: C45H63N13O12S2

Molecular Weight: 1042.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C45H63N13O12S2/c1-24(59)37-43(69)55-31(21-34(46)61)40(66)56-32(44(70)58-17-6-10-33(58)42(68)53-28(9-5-16-50-45(48)49)38(64)51-22-35(47)62)23-72-71-18-15-36(63)52-29(20-26-11-13-27(60)14-12-26)39(65)54-30(41(67)57-37)19-25-7-3-2-4-8-25/h2-4,7-8,11-14,24,28-33,37,59-60H,5-6,9-10,15-23H2,1H3,(H2,46,61)(H2,47,62)(H,51,64)(H,52,63)(H,53,68)(H,54,65)(H,55,69)(H,56,66)(H,57,67)(H4,48,49,50)/t24-,28-,29+,30+,31+,32+,33+,37+/m1/s1

Standard InChI Key:  CLIPIZUAVXBONL-RGAODJHSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1042.21

Molecular Weight (Monoisotopic): 1041.4161

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. Manning M, Balaspiri L, Moehring J, Haldar J, Sawyer WH..  (1976)  Synthesis and some pharmacological properties of deamino(4-threonine,8-D-arginine)vasopressin and deamino(8-D-arginine)vasopressin, highly potent and specific antidiuretic peptides, and (8-D-arginine)vasopressin and deamino-arginine-vasopressin.,  19  (6): [PMID:950656] [10.1021/jm00228a023]

Source

Source(1):

• Scientific Literature