ID: ALA3278579

Max Phase: Preclinical

Molecular Formula: C46H73N13O12

Molecular Weight: 1000.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC)NC(=O)[C@@H]1CCC(=O)N1

Standard InChI:  InChI=1S/C46H73N13O12/c1-7-29(54-40(66)30-17-18-36(62)53-30)39(65)51-26(6)38(64)58-34(23-60)43(69)57-33(22-27-13-15-28(61)16-14-27)41(67)52-25(5)37(63)56-32(21-24(3)4)42(68)55-31(11-9-19-50-46(47)48)45(71)59-20-10-12-35(59)44(70)49-8-2/h13-16,24-26,29-35,60-61H,7-12,17-23H2,1-6H3,(H,49,70)(H,51,65)(H,52,67)(H,53,62)(H,54,66)(H,55,68)(H,56,63)(H,57,69)(H,58,64)(H4,47,48,50)/t25-,26+,29+,30+,31+,32+,33+,34+,35+/m1/s1

Standard InChI Key:  RATOTYBBBQMYNO-VSGOQRDFSA-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: 1000.17

Molecular Weight (Monoisotopic): 999.5502

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. Humphries J, Wan YP, Folkers K..  (1977)  Inhibition of the activity of the luteinizing hormone-releasing hormone (LH-RH) by analogues with variations at positions 2, 3, and 6 and the carboxyl terminus.,  20  (7): [PMID:327068] [10.1021/jm00217a024]

Source

Source(1):

• Scientific Literature