ID: ALA4851139

Max Phase: Preclinical

Molecular Formula: C108H138N30O21

Molecular Weight: 2192.48

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C108H138N30O21/c1-59(88(112)142)124-98(152)78(49-60-21-5-2-6-22-60)132-95(149)75(34-19-45-121-107(115)116)125-92(146)73(32-17-42-109)128-103(157)83-57-123-90(144)70-53-69-54-71(55-70)91(145)131-80(51-62-36-38-64-25-11-13-29-67(64)47-62)100(154)137-84(58-139)104(158)135-82(56-86(111)141)101(155)134-81(52-63-37-39-65-26-12-14-30-68(65)48-63)102(156)138-87(66-27-9-4-10-28-66)105(159)130-72(31-15-16-43-119-89(69)143)94(148)133-79(50-61-23-7-3-8-24-61)99(153)129-77(40-41-85(110)140)97(151)127-74(33-18-44-120-106(113)114)93(147)126-76(96(150)136-83)35-20-46-122-108(117)118/h2-14,21-30,36-39,47-48,53-55,59,72-84,87,139H,15-20,31-35,40-46,49-52,56-58,109H2,1H3,(H2,110,140)(H2,111,141)(H2,112,142)(H,119,143)(H,123,144)(H,124,152)(H,125,146)(H,126,147)(H,127,151)(H,128,157)(H,129,153)(H,130,159)(H,131,145)(H,132,149)(H,133,148)(H,134,155)(H,135,158)(H,136,150)(H,137,154)(H,138,156)(H4,113,114,120)(H4,115,116,121)(H4,117,118,122)/t59-,72+,73+,74-,75-,76+,77+,78+,79-,80-,81-,82+,83+,84+,87+/m1/s1

Standard InChI Key:  ZQTIVTBIQLGVTK-CMLVFNFRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2192.48

Molecular Weight (Monoisotopic): 2191.0653

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. Buyanova M, Cai S, Cooper J, Rhodes C, Salim H, Sahni A, Upadhyaya P, Yang R, Sarkar A, Li N, Wang QE, Pei D..  (2021)  Discovery of a Bicyclic Peptidyl Pan-Ras Inhibitor.,  64  (17.0): [PMID:34415745] [10.1021/acs.jmedchem.1c01130]

Source

Source(1):

• Scientific Literature