ID: ALA4088516

Max Phase: Preclinical

Molecular Formula: C73H100N18O15

Molecular Weight: 1469.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C73H100N18O15/c1-41(2)29-52(90-72(106)62(43(5)6)91-63(97)50(74)31-47-24-26-49(92)27-25-47)64(98)81-39-60(94)83-57(35-48-37-78-40-82-48)70(104)88-55(33-45-19-12-8-13-20-45)68(102)85-53(30-42(3)4)67(101)87-56(34-46-21-14-9-15-22-46)69(103)89-58(36-61(95)96)71(105)84-51(23-16-28-79-73(76)77)66(100)86-54(65(99)80-38-59(75)93)32-44-17-10-7-11-18-44/h7-15,17-22,24-27,37,40-43,50-58,62,92H,16,23,28-36,38-39,74H2,1-6H3,(H2,75,93)(H,78,82)(H,80,99)(H,81,98)(H,83,94)(H,84,105)(H,85,102)(H,86,100)(H,87,101)(H,88,104)(H,89,103)(H,90,106)(H,91,97)(H,95,96)(H4,76,77,79)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,62-/m0/s1

Standard InChI Key:  CVFGCUVAZVPTRO-SQHIJRFYSA-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: 1469.71

Molecular Weight (Monoisotopic): 1468.7616

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. Zhou Y, Mowlazadeh Haghighi S, Zoi I, Sawyer JR, Hruby VJ, Cai M..  (2017)  Design of MC1R Selective γ-MSH Analogues with Canonical Amino Acids Leads to Potency and Pigmentation.,  60  (22): [PMID:29094944] [10.1021/acs.jmedchem.7b01295]

Source

Source(1):

• Scientific Literature