NA

ID: ALA4103767

PubChem CID: 137658265

Max Phase: Preclinical

Molecular Formula: C94H147N35O18S3

Molecular Weight: 2151.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C94H147N35O18S3/c1-52(2)38-64-81(138)114-63(24-14-33-111-94(104)105)80(137)124-70(84(141)117-62(23-13-32-110-93(102)103)79(136)122-68(89(146)147)41-55-43-112-59-20-9-8-18-57(55)59)46-149-36-27-74(131)127-49-126-50-128(51-127)75(132)28-37-150-47-71(85(142)116-60(21-11-30-108-91(98)99)77(134)120-66(83(140)118-64)42-56-44-106-48-113-56)125-87(144)72-25-15-34-129(72)88(145)67(39-53(3)4)121-78(135)61(22-12-31-109-92(100)101)115-82(139)65(40-54-16-6-5-7-17-54)119-86(143)69(45-148-35-26-73(126)130)123-76(133)58(95)19-10-29-107-90(96)97/h5-9,16-18,20,43-44,48,52-53,58,60-72,112H,10-15,19,21-42,45-47,49-51,95H2,1-4H3,(H,106,113)(H,114,138)(H,115,139)(H,116,142)(H,117,141)(H,118,140)(H,119,143)(H,120,134)(H,121,135)(H,122,136)(H,123,133)(H,124,137)(H,125,144)(H,146,147)(H4,96,97,107)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)/t58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1

Standard InChI Key:  MPPAGBZUNANNLA-AQABPWJSSA-N

Molfile:  

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111102  1  6
 93100  1  0
 26  2  1  0
 91 17  1  1
 82 91  1  0
131 22  1  0
111 77  1  0
116117  1  0
 44 80  1  0
 34 73  1  0
 52 23  2  0
137108  1  0
114 66  1  0
 91 74  1  0
 60106  1  0
115103  1  0
 72 42  2  0
131 81  2  0
107 21  1  0
 56 94  2  0
101146  1  1
 49131  1  0
 90145  1  0
137 14  2  0
 66116  1  0
107136  2  0
100115  1  0
 73 47  1  0
125  8  1  0
130 49  1  0
 88 59  1  6
 48125  1  0
104 50  1  0
 11 51  1  0
101 62  1  0
  3122  1  0
 46 40  1  0
 67128  1  0
 27 60  2  0
114 86  1  6
 40147  2  0
147148  1  0
148149  2  0
149150  1  0
150 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4103767

   ---

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

Calculated Properties

Molecular Weight: 2151.64

Molecular Weight (Monoisotopic): 2150.0825

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. Middendorp SJ, Wilbs J, Quarroz C, Calzavarini S, Angelillo-Scherrer A, Heinis C..  (2017)  Peptide Macrocycle Inhibitor of Coagulation Factor XII with Subnanomolar Affinity and High Target Selectivity.,  60  (3): [PMID:28045547] [10.1021/acs.jmedchem.6b01548]

Source

Source(1):

• Scientific Literature