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(S)-3-(2-(3-guanidinobenzoyl)hydrazinecarboxamido)-2-((S)-1-(phenylsulfonyl)pyrrolidine-2-carboxamido)propanoic acid ID: ALA4756602
PubChem CID: 131977609
Max Phase: Preclinical
Molecular Formula: C23H28N8O7S
Molecular Weight: 560.59
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)Nc1cccc(C(=O)NNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
Standard InChI: InChI=1S/C23H28N8O7S/c24-22(25)27-15-7-4-6-14(12-15)19(32)29-30-23(36)26-13-17(21(34)35)28-20(33)18-10-5-11-31(18)39(37,38)16-8-2-1-3-9-16/h1-4,6-9,12,17-18H,5,10-11,13H2,(H,28,33)(H,29,32)(H,34,35)(H4,24,25,27)(H2,26,30,36)/t17-,18-/m0/s1
Standard InChI Key: PDJSBAOCILQASK-ROUUACIJSA-N
Molfile:
RDKit 2D
39 41 0 0 0 0 0 0 0 0999 V2000
3.0830 -21.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8684 -22.3283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 -22.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0654 -23.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7798 -23.0443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0664 -24.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3531 -23.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6417 -23.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9294 -23.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2181 -23.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9284 -22.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 -21.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 -21.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5057 -23.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 -23.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5047 -22.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0483 -23.1316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4981 -23.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9076 -24.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7108 -24.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0905 -22.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9252 -21.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1481 -21.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 -21.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 -22.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 -22.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4888 -23.4507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1952 -23.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9042 -23.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1927 -22.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9039 -24.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6120 -24.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3194 -24.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3143 -23.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6056 -23.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0193 -23.0218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7297 -23.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4347 -23.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7351 -24.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 1 0
4 6 2 0
4 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 6
11 12 2 0
11 13 1 0
10 14 1 0
15 14 1 6
14 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 15 1 0
17 2 1 0
2 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
5 27 1 0
27 28 1 0
28 29 1 0
28 30 2 0
29 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 29 1 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 560.59Molecular Weight (Monoisotopic): 560.1802AlogP: -0.64#Rotatable Bonds: 9Polar Surface Area: 235.91Molecular Species: ZWITTERIONHBA: 7HBD: 8#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 9#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.02CX Basic pKa: 8.96CX LogP: -2.49CX LogD: -2.50Aromatic Rings: 2Heavy Atoms: 39QED Weighted: 0.11Np Likeness Score: -1.57
References 1. Sundaram A,Chen C,Isik Reed N,Liu S,Ki Yeon S,McIntosh J,Tang YZ,Yang H,Adler M,Beresis R,Seiple IB,Sheppard D,DeGrado WF,Jo H. (2020) Dual antagonists of α5β1/αvβ1 integrin for airway hyperresponsiveness., 30 (22): [PMID:33007395 ] [10.1016/j.bmcl.2020.127578 ]