Fertilin-beta peptide analogue
ID: ALA410413
PubChem CID: 44278564
Max Phase: Preclinical
Molecular Formula: C82H135N15O25S
Molecular Weight: 1763.13
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCC)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)C(C)C
Standard InChI: InChI=1S/C82H135N15O25S/c1-7-9-11-13-15-17-19-21-23-25-27-30-64(102)86-47-60(89-65(103)31-28-26-24-22-20-18-16-14-12-10-8-2)73(112)85-43-29-32-66(104)88-58(46-69(109)110)78(117)93-57(44-52-33-35-53(99)36-34-52)77(116)91-56(39-42-68(107)108)76(115)96-70(49(3)4)80(119)92-55(38-41-67(105)106)75(114)90-54(37-40-62(83)100)74(113)87-50(5)72(111)95-61(48-123)79(118)97-71(51(6)98)81(120)94-59(82(121)122)45-63(84)101/h33-36,49-51,54-61,70-71,98-99,123H,7-32,37-48H2,1-6H3,(H2,83,100)(H2,84,101)(H,85,112)(H,86,102)(H,87,113)(H,88,104)(H,89,103)(H,90,114)(H,91,116)(H,92,119)(H,93,117)(H,94,120)(H,95,111)(H,96,115)(H,97,118)(H,105,106)(H,107,108)(H,109,110)(H,121,122)/t50-,51+,54-,55-,56-,57-,58-,59-,60?,61-,70-,71-/m0/s1
Standard InChI Key: ZIDDQSKHMBJCGU-LCNOQGBISA-N
Molfile:
RDKit 2D
123123 0 0 1 0 0 0 0 0999 V2000
30.9417 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6542 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2250 -3.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9125 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5042 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4792 -2.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7667 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4667 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6167 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3542 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2125 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0667 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0792 -2.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.7917 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3750 -2.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0125 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1875 -2.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6292 -3.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.2000 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3375 -3.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7792 -2.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9292 -3.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7542 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0917 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0917 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7542 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9000 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7292 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2917 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8042 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0375 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0500 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3500 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4917 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8042 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4667 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6417 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5792 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3167 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7292 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2125 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7667 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0667 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6542 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7292 -1.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9125 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0125 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5042 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7667 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4667 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6167 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3542 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0667 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2125 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9000 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7292 -4.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.8042 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.9417 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5167 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4667 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5792 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3167 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9292 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4792 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7792 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3500 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4917 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0500 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 -2.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.2000 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8042 -5.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2125 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0667 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7667 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4917 -5.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6167 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5167 -3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0500 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1875 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5042 -4.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.0500 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3500 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7917 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3375 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6167 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0500 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3375 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6542 -1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7667 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6042 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8625 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0125 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6417 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1667 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2250 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4792 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9125 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8875 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2917 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5792 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5792 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1417 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1500 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5625 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7208 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
1 3 1 1
4 18 1 0
5 3 1 0
19 6 1 6
7 6 1 0
8 17 1 0
9 20 1 0
10 13 1 0
11 22 1 0
12 21 1 0
14 13 1 6
14 5 1 0
15 2 1 0
16 28 1 0
27 17 1 6
33 18 1 1
19 4 1 0
32 20 1 1
34 21 1 6
22 37 1 0
23 8 1 0
24 15 1 6
24 25 1 0
23 26 1 1
27 9 1 0
28 70 1 0
29 16 1 0
30 24 1 0
31 23 1 0
32 7 1 0
33 12 1 0
34 11 1 0
35 25 1 0
36 26 1 0
37 10 1 0
38 29 1 0
39 31 1 0
40 45 1 0
41 73 1 0
42 75 1 0
43 74 1 0
44 2 2 0
45 47 1 0
46 4 2 0
47 16 1 0
48 5 2 0
49 7 2 0
50 8 2 0
51 9 2 0
52 10 2 0
53 12 2 0
54 11 2 0
27 55 1 0
56 28 2 0
57 30 2 0
1 58 1 0
59 35 2 0
60 36 2 0
61 38 2 0
62 39 2 0
63 40 2 0
64 41 2 0
65 42 2 0
66 43 2 0
33 67 1 0
34 68 1 0
32 69 1 0
70 95 1 0
19 71 1 0
72 35 1 0
73 68 1 0
74 67 1 0
75 69 1 0
76 41 1 0
77 55 1 0
78 30 1 0
79 88 2 0
80 36 1 0
81 84 1 0
82 42 1 0
83 43 1 0
14 84 1 0
85 77 1 0
86 77 2 0
87 85 2 0
88 86 1 0
58 89 1 1
90 79 1 0
91 39 1 0
92 38 1 0
93 40 1 0
37 94 1 1
95 99 1 0
96 58 1 0
97 71 1 0
98 71 1 0
99 91 1 0
100 92 1 0
101 93 1 0
102105 1 0
103104 1 0
104119 1 0
105109 1 0
106121 1 0
107106 1 0
108107 1 0
109108 1 0
110101 1 0
111110 1 0
112100 1 0
113112 1 0
114113 1 0
115114 1 0
116115 1 0
117116 1 0
118117 1 0
119118 1 0
120111 1 0
121120 1 0
122102 1 0
123103 1 0
87 79 1 0
M ENDAlternative Forms
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 1763.13 | Molecular Weight (Monoisotopic): 1761.9474 | 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. Konkar S, Gupta S, Sampson NS.. (2004) Fertilin beta peptidic liposomes inhibit fertilization by steric blockage., 14 (6): [PMID:15006366] [10.1016/j.bmcl.2003.09.097] |
Source
Source(1):