ID: ALA3349685

Max Phase: Preclinical

Molecular Formula: C74H102Cl2N18O13

Molecular Weight: 1522.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NCC

Standard InChI:  InChI=1S/C74H102Cl2N18O13/c1-7-80-74(81-8-2)83-32-12-11-17-54(64(99)89-56(35-42(3)4)65(100)88-55(18-13-33-82-73(78)79)72(107)94-34-14-19-62(94)71(106)85-43(5)63(77)98)87-67(102)58(38-47-24-30-51(97)31-25-47)91-70(105)61(41-95)93-69(104)60(39-48-40-84-53-16-10-9-15-52(48)53)92-68(103)59(37-46-22-28-50(76)29-23-46)90-66(101)57(86-44(6)96)36-45-20-26-49(75)27-21-45/h9-10,15-16,20-31,40,42-43,54-62,84,95,97H,7-8,11-14,17-19,32-39,41H2,1-6H3,(H2,77,98)(H,85,106)(H,86,96)(H,87,102)(H,88,100)(H,89,99)(H,90,101)(H,91,105)(H,92,103)(H,93,104)(H4,78,79,82)(H2,80,81,83)/t43-,54-,55?,56+,57-,58+,59-,60-,61+,62+/m1/s1

Standard InChI Key:  CCRHARMDOMMLFD-OWLKFNMPSA-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: 1522.65

Molecular Weight (Monoisotopic): 1520.7251

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. Nestor JJ, Tahilramani R, Ho TL, McRae GI, Vickery BH..  (1988)  Potent, long-acting luteinizing hormone-releasing hormone antagonists containing new synthetic amino acids: N,N'-dialkyl-D-homoarginines.,  31  (1): [PMID:2447279] [10.1021/jm00396a011]

Source

Source(1):

• Scientific Literature