ID: ALA3275932

Max Phase: Preclinical

Molecular Formula: C63H84N18O16

Molecular Weight: 1349.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)c1cc(N=[N+]=[N-])ccc1[N+](=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C

Standard InChI:  InChI=1S/C63H84N18O16/c1-6-8-16-42(70-53(85)41-29-38(78-79-66)21-24-48(41)81(96)97)54(86)72-45(31-50(83)84)56(88)71-43(17-12-25-68-63(64)65)55(87)76-51(34(3)4)59(91)73-44(27-37-19-22-40(82)23-20-37)57(89)77-52(35(5)7-2)60(92)74-46(30-39-32-67-33-69-39)61(93)80-26-13-18-49(80)58(90)75-47(62(94)95)28-36-14-10-9-11-15-36/h9-11,14-15,19-24,29,32-35,42-47,49,51-52,82H,6-8,12-13,16-18,25-28,30-31H2,1-5H3,(H,67,69)(H,70,85)(H,71,88)(H,72,86)(H,73,91)(H,74,92)(H,75,90)(H,76,87)(H,77,89)(H,83,84)(H,94,95)(H4,64,65,68)/t35-,42-,43-,44-,45-,46-,47-,49-,51-,52-/m0/s1

Standard InChI Key:  GAFDCPNWCCRFGT-ZNGCBFAQSA-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: 1349.47

Molecular Weight (Monoisotopic): 1348.6313

AlogP:

#Rotatable Bonds:

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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:

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QED Weighted:

Np Likeness Score:

References

1. Galardy RE, Stafford SS, Schaefer ML, Ho H, La Vorgna KA, Jamieson JD..  (1978)  Biologically active derivatives of angiotensin for labeling cellular receptors.,  21  (12): [PMID:214560] [10.1021/jm00210a020]

Source

Source(1):

• Scientific Literature