cyclo(D)-Pro-(L)-Phe

Names and Identifiers

Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12

Standard InChI: InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12+/m0/s1

Standard InChI Key: QZBUWPVZSXDWSB-NWDGAFQWSA-N

Molfile:

     RDKit          2D

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    1.3949   -4.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -5.1869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8271   -4.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -3.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4489   -6.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -6.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -7.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -8.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -7.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -6.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -6.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -3.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -3.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  1
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  4 19  1  1
M  END

Alternative Forms

Parent:

ALA453184
CID 6992198

Associated Targets(Human)

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Vibrio anguillarum (183 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: Yes	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: 244.29	Molecular Weight (Monoisotopic): 244.1212	AlogP: 0.72	#Rotatable Bonds: 2
Polar Surface Area: 49.41	Molecular Species: NEUTRAL	HBA: 2	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.28	CX Basic pKa: ┄	CX LogP: 0.86	CX LogD: 0.86
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.83	Np Likeness Score: 0.71

References

1. Fdhila F, Vázquez V, Sánchez JL, Riguera R.. (2003) dd-diketopiperazines: antibiotics active against Vibrio anguillarum isolated from marine bacteria associated with cultures of Pecten maximus., 66 (10): [PMID:14575426] [10.1021/np030233e]
2. Barrow CJ, Sun HH.. (1994) Spiroquinazoline, a novel substance P inhibitor with a new carbon skeleton, isolated from Aspergillus flavipes., 57 (4): [PMID:7517439] [10.1021/np50106a005]

Source

Source(1):

Scientific Literature