ID: ALA3278580

Max Phase: Preclinical

Molecular Formula: C48H77N13O12

Molecular Weight: 1028.22

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](NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC

Standard InChI:  InChI=1S/C48H77N13O12/c1-8-26(5)38(60-41(67)31-18-19-37(64)55-31)46(72)54-28(7)40(66)59-35(24-62)44(70)58-34(23-29-14-16-30(63)17-15-29)42(68)53-27(6)39(65)57-33(22-25(3)4)43(69)56-32(12-10-20-52-48(49)50)47(73)61-21-11-13-36(61)45(71)51-9-2/h14-17,25-28,31-36,38,62-63H,8-13,18-24H2,1-7H3,(H,51,71)(H,53,68)(H,54,72)(H,55,64)(H,56,69)(H,57,65)(H,58,70)(H,59,66)(H,60,67)(H4,49,50,52)/t26-,27+,28-,31-,32-,33-,34-,35-,36-,38-/m0/s1

Standard InChI Key:  AKKFSKOBWJUSQH-QNHAFJONSA-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: 1028.22

Molecular Weight (Monoisotopic): 1027.5815

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